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Chemical Data Processing Library C++ API - Version 1.2.0
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Chemical Data Processing Library C++ API - Version 1.2.0
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Definition of constants in namespace CDPL::Chem::ControlParameter. More...
#include "CDPL/Chem/APIPrefix.hpp"Go to the source code of this file.
Namespaces | |
| CDPL | |
| The namespace of the Chemical Data Processing Library. | |
| CDPL::Base | |
| Contains core framework classes and functions. | |
| CDPL::Chem | |
| Contains classes and functions related to chemistry. | |
| CDPL::Chem::ControlParameter | |
| Provides keys for built-in control-parameters. | |
Variables | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::ORDINARY_HYDROGEN_DEPLETE |
| Specifies whether the calculation of a molecular property has to be performed for the ordinary hydrogen deplete input structure. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::COORDINATES_DIMENSION |
| Specifies the dimension of atom coordinates. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::STRICT_ERROR_CHECKING |
| Specifies whether non-fatal recoverable I/O errors should be ignored or cause an I/O operation to fail. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::RECORD_SEPARATOR |
| Specifies the separator for SMILES, SMARTS, JME and InChI output data records [SMILES, SMARTS, JME, INCHI]. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::BOND_MEMBER_SWAP_STEREO_FIX |
| Specifies whether unsupported reverse stereo bonds shall be converted to regular stereo bonds by swapping bond start and end atoms. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MDL_CTAB_VERSION |
| Specifies the desired version of the connection table data format for the output of molecular graphs in MDL SD- or Mol-File format [CTFILE]. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MDL_IGNORE_PARITY |
| Specifies whether the stereo parity of atoms shall be ignored when reading or writing data in a MDL CTFile based format [CTFILE]. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MDL_UPDATE_TIMESTAMP |
| Specifies whether to update the timestamp of Mol- and Rxn-File header blocks when writing data in a MDL CTFile based format [CTFILE]. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MDL_TRIM_STRINGS |
| Specifies whether to remove leading and trailing whitespace from string values when reading or writing data in a MDL CTFile based format [CTFILE]. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MDL_TRIM_LINES |
| Specifies whether to remove leading and trailing whitespace from data lines when reading or writing data in a MDL CTFile based format [CTFILE]. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MDL_TRUNCATE_STRINGS |
| Specifies whether string values that exceed the size of an output data field may be truncated when writing data in a MDL CTFile based format [CTFILE]. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MDL_TRUNCATE_LINES |
| Specifies whether data lines that exceed the maximum allowed line length may be truncated when writing data in a MDL CTFile based format [CTFILE]. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MDL_CONF_ENERGY_SD_TAG |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CHECK_LINE_LENGTH |
| Specifies whether to check if data lines exceed the maximum allowed line length when reading or writing data in a MDL [CTFILE] format. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MDL_RXN_FILE_VERSION |
| Specifies the desired data format version for the output of reactions in MDL Rxn- or RD-File format [CTFILE]. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::JME_SEPARATE_COMPONENTS |
| Specifies for the output of data in JME format [JME] whether the components of a molecular graph shall be written separately or all together as a single JME component. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_RECORD_FORMAT |
| Specifies the format of SMILES molecular graph or reaction data records [SMILES]. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_WRITE_CANONICAL_FORM |
| Specifies whether to generate canonical SMILES strings [SMILES]. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_WRITE_KEKULE_FORM |
| Specifies whether to generate SMILES strings [SMILES] with kekulized aromatic rings. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_WRITE_ATOM_STEREO |
| Specifies whether to generate SMILES strings [SMILES] with atom parity specifications. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_WRITE_BOND_STEREO |
| Specifies whether to generate SMILES strings [SMILES] that include directional bonds for the definition of double bond geometries. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_WRITE_RING_BOND_STEREO |
| Specifies whether to generate SMILES strings [SMILES] that also include directional bonds for the definition of ring double bond geometries. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_MIN_STEREO_BOND_RING_SIZE |
| Specifies the minimum ring size that is required for the specification of ring double bond geometries in generated SMILES strings [SMILES]. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_WRITE_ISOTOPE |
| Specifies whether to generate SMILES strings [SMILES] with isotopic mass specifications. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_MOL_WRITE_ATOM_MAPPING_ID |
| Specifies whether to generate molecule SMILES strings [SMILES] that contain reaction atom-atom mapping numbers. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_RXN_WRITE_ATOM_MAPPING_ID |
| Specifies whether to generate reaction SMILES strings [SMILES] that contain reaction atom-atom mapping numbers. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_WRITE_SINGLE_BONDS |
| Specifies whether to generate SMILES strings [SMILES] with explicit single bond specifications. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_WRITE_AROMATIC_BONDS |
| Specifies whether to generate SMILES strings [SMILES] with explicit aromatic bond specifications. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::SMILES_NO_ORGANIC_SUBSET |
| Specifies whether to generate SMILES strings [SMILES] where all atom symbols are enclosed in brackets. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::INCHI_INPUT_OPTIONS |
| Specifies options for the input of InChI strings [INCHI]. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::INCHI_OUTPUT_OPTIONS |
| Specifies options for the output of InChI strings [INCHI]. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MULTI_CONF_IMPORT |
Specifies whether to check for and import multi-conformer molecules. Value Type: bool. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MULTI_CONF_EXPORT |
Specifies whether to write all molecule conformations on output. Value Type: bool. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::OUTPUT_CONF_ENERGY_AS_COMMENT |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CONF_INDEX_NAME_SUFFIX_PATTERN |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MULTI_CONF_INPUT_PROCESSOR |
Specifies an instance of Chem::MultiConfMoleculeInputProcessor that implements the logic of multi-conformer molecule detection and conformational data processing. Value Type: Chem::MultiConfMoleculeInputProcessor::SharedPointer. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CDF_WRITE_SINGLE_PRECISION_FLOATS |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MOL2_ENABLE_EXTENDED_ATOM_TYPES |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MOL2_ENABLE_AROMATIC_BOND_TYPES |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MOL2_CALC_FORMAL_CHARGES |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MOL2_CHARGE_TYPE |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MOL2_MOLECULE_TYPE |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::MOL2_OUTPUT_SUBSTRUCTURES |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::XYZ_COMMENT_IS_NAME |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::XYZ_PERCEIVE_CONNECTIVITY |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::XYZ_PERCEIVE_BOND_ORDERS |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::XYZ_CALC_FORMAL_CHARGES |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_XML_DECLARATION |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_ELEMENT_NAMESPACE |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_ATOM_PARITY |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_SINGLE_BOND_STEREO |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_DOUBLE_BOND_STEREO |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_KEKULE_FORM |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_MOLECULE_NAME |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_STRUCTURE_DATA |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_ISOTOPE |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_SPIN_MULTIPLICITY |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_COMPACT_ATOM_DATA |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::ControlParameter::CML_OUTPUT_COMPACT_BOND_DATA |
Definition of constants in namespace CDPL::Chem::ControlParameter.
1.9.1