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| CDPL_CHEM_API bool | CDPL::Chem::getOrdinaryHydrogenDepleteParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::ORDINARY_HYDROGEN_DEPLETE parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setOrdinaryHydrogenDepleteParameter (Base::ControlParameterContainer &cntnr, bool deplete) |
| | Sets the value of the Chem::ControlParameter::ORDINARY_HYDROGEN_DEPLETE parameter in cntnr to deplete. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasOrdinaryHydrogenDepleteParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::ORDINARY_HYDROGEN_DEPLETE parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearOrdinaryHydrogenDepleteParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::ORDINARY_HYDROGEN_DEPLETE parameter from cntnr. More...
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| CDPL_CHEM_API std::size_t | CDPL::Chem::getCoordinatesDimensionParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::COORDINATES_DIMENSION parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setCoordinatesDimensionParameter (Base::ControlParameterContainer &cntnr, std::size_t dim) |
| | Sets the value of the Chem::ControlParameter::COORDINATES_DIMENSION parameter in cntnr to dim. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasCoordinatesDimensionParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::COORDINATES_DIMENSION parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearCoordinatesDimensionParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::COORDINATES_DIMENSION parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getStrictErrorCheckingParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::STRICT_ERROR_CHECKING parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setStrictErrorCheckingParameter (Base::ControlParameterContainer &cntnr, bool strict) |
| | Sets the value of the Chem::ControlParameter::STRICT_ERROR_CHECKING parameter in cntnr to strict. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasStrictErrorCheckingParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::STRICT_ERROR_CHECKING parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearStrictErrorCheckingParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::STRICT_ERROR_CHECKING parameter from cntnr. More...
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| CDPL_CHEM_API const std::string & | CDPL::Chem::getRecordSeparatorParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::RECORD_SEPARATOR parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setRecordSeparatorParameter (Base::ControlParameterContainer &cntnr, const std::string &sep) |
| | Sets the value of the Chem::ControlParameter::RECORD_SEPARATOR parameter in cntnr to sep. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasRecordSeparatorParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::RECORD_SEPARATOR parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearRecordSeparatorParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::RECORD_SEPARATOR parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getBondMemberSwapStereoFixParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::BOND_MEMBER_SWAP_STEREO_FIX parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setBondMemberSwapStereoFixParameter (Base::ControlParameterContainer &cntnr, bool fix) |
| | Sets the value of the Chem::ControlParameter::BOND_MEMBER_SWAP_STEREO_FIX parameter in cntnr to fix. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasBondMemberSwapStereoFixParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::BOND_MEMBER_SWAP_STEREO_FIX parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearBondMemberSwapStereoFixParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::BOND_MEMBER_SWAP_STEREO_FIX parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getCheckLineLengthParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::CHECK_LINE_LENGTH parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setCheckLineLengthParameter (Base::ControlParameterContainer &cntnr, bool check) |
| | Sets the value of the Chem::ControlParameter::CHECK_LINE_LENGTH parameter in cntnr to check. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasCheckLineLengthParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::CHECK_LINE_LENGTH parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearCheckLineLengthParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::CHECK_LINE_LENGTH parameter from cntnr. More...
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| CDPL_CHEM_API unsigned int | CDPL::Chem::getMDLCTABVersionParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MDL_CTAB_VERSION parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMDLCTABVersionParameter (Base::ControlParameterContainer &cntnr, unsigned int version) |
| | Sets the value of the Chem::ControlParameter::MDL_CTAB_VERSION parameter in cntnr to version. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMDLCTABVersionParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MDL_CTAB_VERSION parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMDLCTABVersionParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MDL_CTAB_VERSION parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMDLIgnoreParityParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MDL_IGNORE_PARITY parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMDLIgnoreParityParameter (Base::ControlParameterContainer &cntnr, bool ignore) |
| | Sets the value of the Chem::ControlParameter::MDL_IGNORE_PARITY parameter in cntnr to ignore. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMDLIgnoreParityParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MDL_IGNORE_PARITY parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMDLIgnoreParityParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MDL_IGNORE_PARITY parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMDLUpdateTimestampParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MDL_UPDATE_TIMESTAMP parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMDLUpdateTimestampParameter (Base::ControlParameterContainer &cntnr, bool update) |
| | Sets the value of the Chem::ControlParameter::MDL_UPDATE_TIMESTAMP parameter in cntnr to update. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMDLUpdateTimestampParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MDL_UPDATE_TIMESTAMP parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMDLUpdateTimestampParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MDL_UPDATE_TIMESTAMP parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMDLTrimStringsParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MDL_TRIM_STRINGS parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMDLTrimStringsParameter (Base::ControlParameterContainer &cntnr, bool trim) |
| | Sets the value of the Chem::ControlParameter::MDL_TRIM_STRINGS parameter in cntnr to trim. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMDLTrimStringsParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MDL_TRIM_STRINGS parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMDLTrimStringsParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MDL_TRIM_STRINGS parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMDLTrimLinesParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MDL_TRIM_LINES parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMDLTrimLinesParameter (Base::ControlParameterContainer &cntnr, bool trim) |
| | Sets the value of the Chem::ControlParameter::MDL_TRIM_LINES parameter in cntnr to trim. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMDLTrimLinesParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MDL_TRIM_LINES parameter. More...
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| |
| CDPL_CHEM_API void | CDPL::Chem::clearMDLTrimLinesParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MDL_TRIM_LINES parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMDLTruncateStringsParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MDL_TRUNCATE_STRINGS parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMDLTruncateStringsParameter (Base::ControlParameterContainer &cntnr, bool trunc) |
| | Sets the value of the Chem::ControlParameter::MDL_TRUNCATE_STRINGS parameter in cntnr to trunc. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMDLTruncateStringsParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MDL_TRUNCATE_STRINGS parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMDLTruncateStringsParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MDL_TRUNCATE_STRINGS parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMDLTruncateLinesParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MDL_TRUNCATE_LINES parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMDLTruncateLinesParameter (Base::ControlParameterContainer &cntnr, bool trunc) |
| | Sets the value of the Chem::ControlParameter::MDL_TRUNCATE_LINES parameter in cntnr to trunc. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMDLTruncateLinesParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MDL_TRUNCATE_LINES parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMDLTruncateLinesParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MDL_TRUNCATE_LINES parameter from cntnr. More...
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| CDPL_CHEM_API unsigned int | CDPL::Chem::getMDLRXNFileVersionParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MDL_RXN_FILE_VERSION parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMDLRXNFileVersionParameter (Base::ControlParameterContainer &cntnr, unsigned int version) |
| | Sets the value of the Chem::ControlParameter::MDL_RXN_FILE_VERSION parameter in cntnr to version. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMDLRXNFileVersionParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MDL_RXN_FILE_VERSION parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMDLRXNFileVersionParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MDL_RXN_FILE_VERSION parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMDLOutputConfEnergyToEnergyFieldParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMDLOutputConfEnergyToEnergyFieldParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMDLOutputConfEnergyToEnergyFieldParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMDLOutputConfEnergyToEnergyFieldParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMDLOutputConfEnergyAsSDEntryParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMDLOutputConfEnergyAsSDEntryParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMDLOutputConfEnergyAsSDEntryParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY parameter. More...
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| |
| CDPL_CHEM_API void | CDPL::Chem::clearMDLOutputConfEnergyAsSDEntryParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMDLEnableAromaticBondTypesParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MDL_ENABLE_AROMATIC_BOND_TYPES parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMDLEnableAromaticBondTypesParameter (Base::ControlParameterContainer &cntnr, bool enable) |
| | Sets the value of the Chem::ControlParameter::MDL_ENABLE_AROMATIC_BOND_TYPES parameter in cntnr to enable. More...
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| |
| CDPL_CHEM_API bool | CDPL::Chem::hasMDLEnableAromaticBondTypesParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MDL_ENABLE_AROMATIC_BOND_TYPES parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMDLEnableAromaticBondTypesParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MDL_ENABLE_AROMATIC_BOND_TYPES parameter from cntnr. More...
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| CDPL_CHEM_API const std::string & | CDPL::Chem::getMDLConfEnergySDTagParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MDL_CONF_ENERGY_SD_TAG parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMDLConfEnergySDTagParameter (Base::ControlParameterContainer &cntnr, const std::string &tag) |
| | Sets the value of the Chem::ControlParameter::MDL_CONF_ENERGY_SD_TAG parameter in cntnr to tag. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMDLConfEnergySDTagParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MDL_CONF_ENERGY_SD_TAG parameter. More...
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| |
| CDPL_CHEM_API void | CDPL::Chem::clearMDLConfEnergySDTagParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MDL_CONF_ENERGY_SD_TAG parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getJMESeparateComponentsParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::JME_SEPARATE_COMPONENTS parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setJMESeparateComponentsParameter (Base::ControlParameterContainer &cntnr, bool separate) |
| | Sets the value of the Chem::ControlParameter::JME_SEPARATE_COMPONENTS parameter in cntnr to separate. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasJMESeparateComponentsParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::JME_SEPARATE_COMPONENTS parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearJMESeparateComponentsParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::JME_SEPARATE_COMPONENTS parameter from cntnr. More...
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| CDPL_CHEM_API const std::string & | CDPL::Chem::getSMILESRecordFormatParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::SMILES_RECORD_FORMAT parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setSMILESRecordFormatParameter (Base::ControlParameterContainer &cntnr, const std::string &format) |
| | Sets the value of the Chem::ControlParameter::SMILES_RECORD_FORMAT parameter in cntnr to format. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasSMILESRecordFormatParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::SMILES_RECORD_FORMAT parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearSMILESRecordFormatParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::SMILES_RECORD_FORMAT parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getSMILESOutputCanonicalFormParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::SMILES_OUTPUT_CANONICAL_FORM parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setSMILESOutputCanonicalFormParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::SMILES_OUTPUT_CANONICAL_FORM parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasSMILESOutputCanonicalFormParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::SMILES_OUTPUT_CANONICAL_FORM parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearSMILESOutputCanonicalFormParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::SMILES_OUTPUT_CANONICAL_FORM parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getSMILESOutputKekuleFormParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::SMILES_OUTPUT_KEKULE_FORM parameter from cntnr. More...
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| |
| CDPL_CHEM_API void | CDPL::Chem::setSMILESOutputKekuleFormParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::SMILES_OUTPUT_KEKULE_FORM parameter in cntnr to output. More...
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| |
| CDPL_CHEM_API bool | CDPL::Chem::hasSMILESOutputKekuleFormParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::SMILES_OUTPUT_KEKULE_FORM parameter. More...
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| |
| CDPL_CHEM_API void | CDPL::Chem::clearSMILESOutputKekuleFormParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::SMILES_OUTPUT_KEKULE_FORM parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getSMILESOutputAtomStereoParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::SMILES_OUTPUT_ATOM_STEREO parameter from cntnr. More...
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| |
| CDPL_CHEM_API void | CDPL::Chem::setSMILESOutputAtomStereoParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::SMILES_OUTPUT_ATOM_STEREO parameter in cntnr to output. More...
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| |
| CDPL_CHEM_API bool | CDPL::Chem::hasSMILESOutputAtomStereoParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::SMILES_OUTPUT_ATOM_STEREO parameter. More...
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| |
| CDPL_CHEM_API void | CDPL::Chem::clearSMILESOutputAtomStereoParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::SMILES_OUTPUT_ATOM_STEREO parameter from cntnr. More...
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| |
| CDPL_CHEM_API bool | CDPL::Chem::getSMILESOutputBondStereoParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::SMILES_OUTPUT_BOND_STEREO parameter from cntnr. More...
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| |
| CDPL_CHEM_API void | CDPL::Chem::setSMILESOutputBondStereoParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::SMILES_OUTPUT_BOND_STEREO parameter in cntnr to output. More...
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| |
| CDPL_CHEM_API bool | CDPL::Chem::hasSMILESOutputBondStereoParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::SMILES_OUTPUT_BOND_STEREO parameter. More...
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| |
| CDPL_CHEM_API void | CDPL::Chem::clearSMILESOutputBondStereoParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::SMILES_OUTPUT_BOND_STEREO parameter from cntnr. More...
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| |
| CDPL_CHEM_API bool | CDPL::Chem::getSMILESOutputRingBondStereoParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::SMILES_OUTPUT_RING_BOND_STEREO parameter from cntnr. More...
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| |
| CDPL_CHEM_API void | CDPL::Chem::setSMILESOutputRingBondStereoParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::SMILES_OUTPUT_RING_BOND_STEREO parameter in cntnr to output. More...
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| |
| CDPL_CHEM_API bool | CDPL::Chem::hasSMILESOutputRingBondStereoParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::SMILES_OUTPUT_RING_BOND_STEREO parameter. More...
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| |
| CDPL_CHEM_API void | CDPL::Chem::clearSMILESOutputRingBondStereoParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::SMILES_OUTPUT_RING_BOND_STEREO parameter from cntnr. More...
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| |
| CDPL_CHEM_API std::size_t | CDPL::Chem::getSMILESMinStereoBondRingSizeParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::SMILES_MIN_STEREO_BOND_RING_SIZE parameter from cntnr. More...
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| |
| CDPL_CHEM_API void | CDPL::Chem::setSMILESMinStereoBondRingSizeParameter (Base::ControlParameterContainer &cntnr, std::size_t min_size) |
| | Sets the value of the Chem::ControlParameter::SMILES_MIN_STEREO_BOND_RING_SIZE parameter in cntnr to min_size. More...
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| |
| CDPL_CHEM_API bool | CDPL::Chem::hasSMILESMinStereoBondRingSizeParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::SMILES_MIN_STEREO_BOND_RING_SIZE parameter. More...
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| |
| CDPL_CHEM_API void | CDPL::Chem::clearSMILESMinStereoBondRingSizeParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::SMILES_MIN_STEREO_BOND_RING_SIZE parameter from cntnr. More...
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| |
| CDPL_CHEM_API bool | CDPL::Chem::getSMILESOutputIsotopeParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::SMILES_OUTPUT_ISOTOPE parameter from cntnr. More...
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| |
| CDPL_CHEM_API void | CDPL::Chem::setSMILESOutputIsotopeParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::SMILES_OUTPUT_ISOTOPE parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasSMILESOutputIsotopeParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::SMILES_OUTPUT_ISOTOPE parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearSMILESOutputIsotopeParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::SMILES_OUTPUT_ISOTOPE parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getSMILESOutputHydrogenCountParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::SMILES_OUTPUT_HYDROGEN_COUNT parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setSMILESOutputHydrogenCountParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::SMILES_OUTPUT_HYDROGEN_COUNT parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasSMILESOutputHydrogenCountParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::SMILES_OUTPUT_HYDROGEN_COUNT parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearSMILESOutputHydrogenCountParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::SMILES_OUTPUT_HYDROGEN_COUNT parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getSMILESMolOutputAtomMappingIDParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::SMILES_MOL_OUTPUT_ATOM_MAPPING_ID parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setSMILESMolOutputAtomMappingIDParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::SMILES_MOL_OUTPUT_ATOM_MAPPING_ID parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasSMILESMolOutputAtomMappingIDParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::SMILES_MOL_OUTPUT_ATOM_MAPPING_ID parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearSMILESMolOutputAtomMappingIDParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::SMILES_MOL_OUTPUT_ATOM_MAPPING_ID parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getSMILESRxnOutputAtomMappingIDParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::SMILES_RXN_OUTPUT_ATOM_MAPPING_ID parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setSMILESRxnOutputAtomMappingIDParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::SMILES_RXN_OUTPUT_ATOM_MAPPING_ID parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasSMILESRxnOutputAtomMappingIDParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::SMILES_RXN_OUTPUT_ATOM_MAPPING_ID parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearSMILESRxnOutputAtomMappingIDParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::SMILES_RXN_OUTPUT_ATOM_MAPPING_ID parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getSMILESOutputSingleBondsParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::SMILES_OUTPUT_SINGLE_BONDS parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setSMILESOutputSingleBondsParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::SMILES_OUTPUT_SINGLE_BONDS parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasSMILESOutputSingleBondsParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::SMILES_OUTPUT_SINGLE_BONDS parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearSMILESOutputSingleBondsParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::SMILES_OUTPUT_SINGLE_BONDS parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getSMILESOutputAromaticBondsParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::SMILES_OUTPUT_AROMATIC_BONDS parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setSMILESOutputAromaticBondsParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::SMILES_OUTPUT_AROMATIC_BONDS parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasSMILESOutputAromaticBondsParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::SMILES_OUTPUT_AROMATIC_BONDS parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearSMILESOutputAromaticBondsParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::SMILES_OUTPUT_AROMATIC_BONDS parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getSMILESNoOrganicSubsetParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::SMILES_NO_ORGANIC_SUBSET parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setSMILESNoOrganicSubsetParameter (Base::ControlParameterContainer &cntnr, bool no_subset) |
| | Sets the value of the Chem::ControlParameter::SMILES_NO_ORGANIC_SUBSET parameter in cntnr to no_subset. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasSMILESNoOrganicSubsetParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::SMILES_NO_ORGANIC_SUBSET parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearSMILESNoOrganicSubsetParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::SMILES_NO_ORGANIC_SUBSET parameter from cntnr. More...
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| CDPL_CHEM_API const std::string & | CDPL::Chem::getINCHIInputOptionsParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::INCHI_INPUT_OPTIONS parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setINCHIInputOptionsParameter (Base::ControlParameterContainer &cntnr, const std::string &opts) |
| | Sets the value of the Chem::ControlParameter::INCHI_INPUT_OPTIONS parameter in cntnr to opts. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasINCHIInputOptionsParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::INCHI_INPUT_OPTIONS parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearINCHIInputOptionsParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::INCHI_INPUT_OPTIONS parameter from cntnr. More...
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| CDPL_CHEM_API const std::string & | CDPL::Chem::getINCHIOutputOptionsParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::INCHI_OUTPUT_OPTIONS parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setINCHIOutputOptionsParameter (Base::ControlParameterContainer &cntnr, const std::string &opts) |
| | Sets the value of the Chem::ControlParameter::INCHI_OUTPUT_OPTIONS parameter in cntnr to opts. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasINCHIOutputOptionsParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::INCHI_OUTPUT_OPTIONS parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearINCHIOutputOptionsParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::INCHI_OUTPUT_OPTIONS parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMultiConfImportParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MULTI_CONF_IMPORT parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMultiConfImportParameter (Base::ControlParameterContainer &cntnr, bool multi_conf) |
| | Sets the value of the Chem::ControlParameter::MULTI_CONF_IMPORT parameter in cntnr to multi_conf. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMultiConfImportParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MULTI_CONF_IMPORT parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMultiConfImportParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MULTI_CONF_IMPORT parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMultiConfExportParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MULTI_CONF_EXPORT parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMultiConfExportParameter (Base::ControlParameterContainer &cntnr, bool multi_conf) |
| | Sets the value of the Chem::ControlParameter::MULTI_CONF_EXPORT parameter in cntnr to multi_conf. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMultiConfExportParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MULTI_CONF_EXPORT parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMultiConfExportParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MULTI_CONF_EXPORT parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getOutputConfEnergyAsCommentParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::OUTPUT_CONF_ENERGY_AS_COMMENT parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setOutputConfEnergyAsCommentParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::OUTPUT_CONF_ENERGY_AS_COMMENT parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasOutputConfEnergyAsCommentParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::OUTPUT_CONF_ENERGY_AS_COMMENT parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearOutputConfEnergyAsCommentParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::OUTPUT_CONF_ENERGY_AS_COMMENT parameter from cntnr. More...
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| CDPL_CHEM_API const std::string & | CDPL::Chem::getConfIndexNameSuffixPatternParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::CONF_INDEX_NAME_SUFFIX_PATTERN parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setConfIndexNameSuffixPatternParameter (Base::ControlParameterContainer &cntnr, const std::string &pattern) |
| | Sets the value of the Chem::ControlParameter::CONF_INDEX_NAME_SUFFIX_PATTERN parameter in cntnr to pattern. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasConfIndexNameSuffixPatternParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::CONF_INDEX_NAME_SUFFIX_PATTERN parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearConfIndexNameSuffixPatternParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::CONF_INDEX_NAME_SUFFIX_PATTERN parameter from cntnr. More...
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| CDPL_CHEM_API const MultiConfMoleculeInputProcessor::SharedPointer & | CDPL::Chem::getMultiConfInputProcessorParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MULTI_CONF_INPUT_PROCESSOR parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMultiConfInputProcessorParameter (Base::ControlParameterContainer &cntnr, const MultiConfMoleculeInputProcessor::SharedPointer &proc) |
| | Sets the value of the Chem::ControlParameter::MULTI_CONF_INPUT_PROCESSOR parameter in cntnr to proc. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMultiConfInputProcessorParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MULTI_CONF_INPUT_PROCESSOR parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMultiConfInputProcessorParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MULTI_CONF_INPUT_PROCESSOR parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getCDFOutputSinglePrecisionFloatsParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::CDF_OUTPUT_SINGLE_PRECISION_FLOATS parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setCDFOutputSinglePrecisionFloatsParameter (Base::ControlParameterContainer &cntnr, bool single_prec) |
| | Sets the value of the Chem::ControlParameter::CDF_OUTPUT_SINGLE_PRECISION_FLOATS parameter in cntnr to single_prec. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasCDFOutputSinglePrecisionFloatsParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::CDF_OUTPUT_SINGLE_PRECISION_FLOATS parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearCDFOutputSinglePrecisionFloatsParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::CDF_OUTPUT_SINGLE_PRECISION_FLOATS parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMOL2EnableExtendedAtomTypesParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MOL2_ENABLE_EXTENDED_ATOM_TYPES parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMOL2EnableExtendedAtomTypesParameter (Base::ControlParameterContainer &cntnr, bool enable) |
| | Sets the value of the Chem::ControlParameter::MOL2_ENABLE_EXTENDED_ATOM_TYPES parameter in cntnr to enable. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMOL2EnableExtendedAtomTypesParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MOL2_ENABLE_EXTENDED_ATOM_TYPES parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMOL2EnableExtendedAtomTypesParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MOL2_ENABLE_EXTENDED_ATOM_TYPES parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMOL2EnableAromaticBondTypesParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MOL2_ENABLE_AROMATIC_BOND_TYPES parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMOL2EnableAromaticBondTypesParameter (Base::ControlParameterContainer &cntnr, bool enable) |
| | Sets the value of the Chem::ControlParameter::MOL2_ENABLE_AROMATIC_BOND_TYPES parameter in cntnr to enable. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMOL2EnableAromaticBondTypesParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MOL2_ENABLE_AROMATIC_BOND_TYPES parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMOL2EnableAromaticBondTypesParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MOL2_ENABLE_AROMATIC_BOND_TYPES parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMOL2ReadPartialAsFormalChargesParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MOL2_READ_PARTIAL_AS_FORMAL_CHARGES parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMOL2ReadPartialAsFormalChargesParameter (Base::ControlParameterContainer &cntnr, bool read) |
| | Sets the value of the Chem::ControlParameter::MOL2_READ_PARTIAL_AS_FORMAL_CHARGES parameter in cntnr to read. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMOL2ReadPartialAsFormalChargesParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MOL2_READ_PARTIAL_AS_FORMAL_CHARGES parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMOL2ReadPartialAsFormalChargesParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MOL2_READ_PARTIAL_AS_FORMAL_CHARGES parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMOL2CalcFormalChargesParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MOL2_CALC_FORMAL_CHARGES parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMOL2CalcFormalChargesParameter (Base::ControlParameterContainer &cntnr, bool calc) |
| | Sets the value of the Chem::ControlParameter::MOL2_CALC_FORMAL_CHARGES parameter in cntnr to calc. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMOL2CalcFormalChargesParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MOL2_CALC_FORMAL_CHARGES parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMOL2CalcFormalChargesParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MOL2_CALC_FORMAL_CHARGES parameter from cntnr. More...
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| CDPL_CHEM_API unsigned int | CDPL::Chem::getMOL2ChargeTypeParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MOL2_CHARGE_TYPE parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMOL2ChargeTypeParameter (Base::ControlParameterContainer &cntnr, unsigned int type) |
| | Sets the value of the Chem::ControlParameter::MOL2_CHARGE_TYPE parameter in cntnr to type. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMOL2ChargeTypeParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MOL2_CHARGE_TYPE parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMOL2ChargeTypeParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MOL2_CHARGE_TYPE parameter from cntnr. More...
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| CDPL_CHEM_API unsigned int | CDPL::Chem::getMOL2MoleculeTypeParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MOL2_MOLECULE_TYPE parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMOL2MoleculeTypeParameter (Base::ControlParameterContainer &cntnr, unsigned int type) |
| | Sets the value of the Chem::ControlParameter::MOL2_MOLECULE_TYPE parameter in cntnr to type. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMOL2MoleculeTypeParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MOL2_MOLECULE_TYPE parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMOL2MoleculeTypeParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MOL2_MOLECULE_TYPE parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMOL2OutputSubstructuresParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MOL2_OUTPUT_SUBSTRUCTURES parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMOL2OutputSubstructuresParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::MOL2_OUTPUT_SUBSTRUCTURES parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMOL2OutputSubstructuresParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MOL2_OUTPUT_SUBSTRUCTURES parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMOL2OutputSubstructuresParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MOL2_OUTPUT_SUBSTRUCTURES parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getMOL2OutputFormalChargesParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::MOL2_OUTPUT_FORMAL_CHARGES parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setMOL2OutputFormalChargesParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::MOL2_OUTPUT_FORMAL_CHARGES parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasMOL2OutputFormalChargesParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::MOL2_OUTPUT_FORMAL_CHARGES parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearMOL2OutputFormalChargesParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::MOL2_OUTPUT_FORMAL_CHARGES parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getXYZCommentIsNameParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::XYZ_COMMENT_IS_NAME parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setXYZCommentIsNameParameter (Base::ControlParameterContainer &cntnr, bool is_name) |
| | Sets the value of the Chem::ControlParameter::XYZ_COMMENT_IS_NAME parameter in cntnr to is_name. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasXYZCommentIsNameParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::XYZ_COMMENT_IS_NAME parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearXYZCommentIsNameParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::XYZ_COMMENT_IS_NAME parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getXYZPerceiveConnectivityParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::XYZ_PERCEIVE_CONNECTIVITY parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setXYZPerceiveConnectivityParameter (Base::ControlParameterContainer &cntnr, bool perceive) |
| | Sets the value of the Chem::ControlParameter::XYZ_PERCEIVE_CONNECTIVITY parameter in cntnr to perceive. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasXYZPerceiveConnectivityParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::XYZ_PERCEIVE_CONNECTIVITY parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearXYZPerceiveConnectivityParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::XYZ_PERCEIVE_CONNECTIVITY parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getXYZPerceiveBondOrdersParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::XYZ_PERCEIVE_BOND_ORDERS parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setXYZPerceiveBondOrdersParameter (Base::ControlParameterContainer &cntnr, bool perceive) |
| | Sets the value of the Chem::ControlParameter::XYZ_PERCEIVE_BOND_ORDERS parameter in cntnr to perceive. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasXYZPerceiveBondOrdersParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::XYZ_PERCEIVE_BOND_ORDERS parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearXYZPerceiveBondOrdersParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::XYZ_PERCEIVE_BOND_ORDERS parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getXYZCalcFormalChargesParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::XYZ_CALC_FORMAL_CHARGES parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setXYZCalcFormalChargesParameter (Base::ControlParameterContainer &cntnr, bool calc) |
| | Sets the value of the Chem::ControlParameter::XYZ_CALC_FORMAL_CHARGES parameter in cntnr to calc. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasXYZCalcFormalChargesParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::XYZ_CALC_FORMAL_CHARGES parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearXYZCalcFormalChargesParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::XYZ_CALC_FORMAL_CHARGES parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getCMLOutputXMLDeclarationParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::CML_OUTPUT_XML_DECLARATION parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setCMLOutputXMLDeclarationParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::CML_OUTPUT_XML_DECLARATION parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasCMLOutputXMLDeclarationParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::CML_OUTPUT_XML_DECLARATION parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearCMLOutputXMLDeclarationParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::CML_OUTPUT_XML_DECLARATION parameter from cntnr. More...
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| CDPL_CHEM_API const std::string & | CDPL::Chem::getCMLOutputElementNamespaceParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::CML_OUTPUT_ELEMENT_NAMESPACE parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setCMLOutputElementNamespaceParameter (Base::ControlParameterContainer &cntnr, const std::string &ns) |
| | Sets the value of the Chem::ControlParameter::CML_OUTPUT_ELEMENT_NAMESPACE parameter in cntnr to ns. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasCMLOutputElementNamespaceParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::CML_OUTPUT_ELEMENT_NAMESPACE parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearCMLOutputElementNamespaceParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::CML_OUTPUT_ELEMENT_NAMESPACE parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getCMLOutputAtomParityParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::CML_OUTPUT_ATOM_PARITY parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setCMLOutputAtomParityParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::CML_OUTPUT_ATOM_PARITY parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasCMLOutputAtomParityParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::CML_OUTPUT_ATOM_PARITY parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearCMLOutputAtomParityParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::CML_OUTPUT_ATOM_PARITY parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getCMLOutputSingleBondStereoParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::CML_OUTPUT_SINGLE_BOND_STEREO parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setCMLOutputSingleBondStereoParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::CML_OUTPUT_SINGLE_BOND_STEREO parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasCMLOutputSingleBondStereoParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::CML_OUTPUT_SINGLE_BOND_STEREO parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearCMLOutputSingleBondStereoParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::CML_OUTPUT_SINGLE_BOND_STEREO parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getCMLOutputDoubleBondStereoParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::CML_OUTPUT_DOUBLE_BOND_STEREO parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setCMLOutputDoubleBondStereoParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::CML_OUTPUT_DOUBLE_BOND_STEREO parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasCMLOutputDoubleBondStereoParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::CML_OUTPUT_DOUBLE_BOND_STEREO parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearCMLOutputDoubleBondStereoParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::CML_OUTPUT_DOUBLE_BOND_STEREO parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getCMLEnableAromaticBondTypesParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::CML_ENABLE_AROMATIC_BOND_TYPES parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setCMLEnableAromaticBondTypesParameter (Base::ControlParameterContainer &cntnr, bool enable) |
| | Sets the value of the Chem::ControlParameter::CML_ENABLE_AROMATIC_BOND_TYPES parameter in cntnr to enable. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasCMLEnableAromaticBondTypesParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::CML_ENABLE_AROMATIC_BOND_TYPES parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearCMLEnableAromaticBondTypesParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::CML_ENABLE_AROMATIC_BOND_TYPES parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getCMLOutputMoleculeNameParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::CML_OUTPUT_MOLECULE_NAME parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setCMLOutputMoleculeNameParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::CML_OUTPUT_MOLECULE_NAME parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasCMLOutputMoleculeNameParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::CML_OUTPUT_MOLECULE_NAME parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearCMLOutputMoleculeNameParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::CML_OUTPUT_MOLECULE_NAME parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getCMLOutputStructureDataParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::CML_OUTPUT_STRUCTURE_DATA parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setCMLOutputStructureDataParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::CML_OUTPUT_STRUCTURE_DATA parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasCMLOutputStructureDataParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::CML_OUTPUT_STRUCTURE_DATA parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearCMLOutputStructureDataParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::CML_OUTPUT_STRUCTURE_DATA parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getCMLOutputIsotopeParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::CML_OUTPUT_ISOTOPE parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setCMLOutputIsotopeParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::CML_OUTPUT_ISOTOPE parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasCMLOutputIsotopeParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::CML_OUTPUT_ISOTOPE parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearCMLOutputIsotopeParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::CML_OUTPUT_ISOTOPE parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getCMLOutputSpinMultiplicityParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::CML_OUTPUT_SPIN_MULTIPLICITY parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setCMLOutputSpinMultiplicityParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::CML_OUTPUT_SPIN_MULTIPLICITY parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasCMLOutputSpinMultiplicityParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::CML_OUTPUT_SPIN_MULTIPLICITY parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearCMLOutputSpinMultiplicityParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::CML_OUTPUT_SPIN_MULTIPLICITY parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getCMLOutputCompactAtomDataParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::CML_OUTPUT_COMPACT_ATOM_DATA parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setCMLOutputCompactAtomDataParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::CML_OUTPUT_COMPACT_ATOM_DATA parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasCMLOutputCompactAtomDataParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::CML_OUTPUT_COMPACT_ATOM_DATA parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearCMLOutputCompactAtomDataParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::CML_OUTPUT_COMPACT_ATOM_DATA parameter from cntnr. More...
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| CDPL_CHEM_API bool | CDPL::Chem::getCMLOutputCompactBondDataParameter (const Base::ControlParameterContainer &cntnr) |
| | Returns the value of the Chem::ControlParameter::CML_OUTPUT_COMPACT_BOND_DATA parameter from cntnr. More...
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| CDPL_CHEM_API void | CDPL::Chem::setCMLOutputCompactBondDataParameter (Base::ControlParameterContainer &cntnr, bool output) |
| | Sets the value of the Chem::ControlParameter::CML_OUTPUT_COMPACT_BOND_DATA parameter in cntnr to output. More...
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| CDPL_CHEM_API bool | CDPL::Chem::hasCMLOutputCompactBondDataParameter (const Base::ControlParameterContainer &cntnr) |
| | Tells whether cntnr carries the Chem::ControlParameter::CML_OUTPUT_COMPACT_BOND_DATA parameter. More...
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| CDPL_CHEM_API void | CDPL::Chem::clearCMLOutputCompactBondDataParameter (Base::ControlParameterContainer &cntnr) |
| | Removes the Chem::ControlParameter::CML_OUTPUT_COMPACT_BOND_DATA parameter from cntnr. More...
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1.9.1