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| ConformerSamplingMode |
| Provides constants used to specify the employed conformer sampling method.
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| ControlParameter |
| Provides keys for built-in control-parameters.
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| ControlParameterDefault |
| Provides default values for built-in control-parameters.
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| DataFormat |
| Provides preinitialized Base::DataFormat objects for all supported data formats.
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| ForceFieldType |
| Provides constants that are used to specify the forcefield that shall be used for 3D coordinates refinement and energy calculations.
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| FragmentType |
| Provides constants that are used to describe the nature of fragments used to build-up molecule 3D models.
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| NitrogenEnumerationMode |
| Provides constants that are used to specify the mode of invertible nitrogen enumeration.
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| ReturnCode |
| Provides constants that are used to describe the result of operations related to conformer generation.
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| StructureGenerationMode |
| Provides constants used to specify the employed structure generation method.
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CDPL_CONFGEN_API bool | isFragmentLinkBond (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph) |
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CDPL_CONFGEN_API bool | isRotatableBond (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, bool het_h_rotors) |
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CDPL_CONFGEN_API bool | getStrictErrorCheckingParameter (const Base::ControlParameterContainer &cntnr) |
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CDPL_CONFGEN_API void | setStrictErrorCheckingParameter (Base::ControlParameterContainer &cntnr, bool strict) |
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CDPL_CONFGEN_API bool | hasStrictErrorCheckingParameter (const Base::ControlParameterContainer &cntnr) |
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CDPL_CONFGEN_API void | clearStrictErrorCheckingParameter (Base::ControlParameterContainer &cntnr) |
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CDPL_CONFGEN_API std::size_t | createFragmentLinkBondMask (const Chem::MolecularGraph &molgraph, Util::BitSet &bond_mask, bool reset=true) |
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CDPL_CONFGEN_API std::size_t | createRotatableBondMask (const Chem::MolecularGraph &molgraph, Util::BitSet &bond_mask, bool het_h_rotors, bool reset=true) |
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CDPL_CONFGEN_API std::size_t | createRotatableBondMask (const Chem::MolecularGraph &molgraph, const Util::BitSet &excl_bond_mask, Util::BitSet &bond_mask, bool het_h_rotors, bool reset=true) |
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CDPL_CONFGEN_API std::size_t | getRotatableBondCount (const Chem::MolecularGraph &molgraph, bool het_h_rotors) |
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CDPL_CONFGEN_API unsigned int | perceiveFragmentType (const Chem::MolecularGraph &molgraph) |
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CDPL_CONFGEN_API unsigned int | parameterizeMMFF94Interactions (const Chem::MolecularGraph &molgraph, ForceField::MMFF94InteractionParameterizer ¶meterizer, ForceField::MMFF94InteractionData ¶m_data, unsigned int ff_type, bool strict, double estat_de_const, double estat_dist_expo) |
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CDPL_CONFGEN_API void | setConformers (Chem::MolecularGraph &molgraph, const ConformerDataArray &conf_array) |
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CDPL_CONFGEN_API std::size_t | setupFixedSubstructureData (const Chem::SubstructureSearch &sub_search, std::size_t max_num_matches, Chem::MolecularGraph &molgraph, Chem::Fragment &fixed_substr, Math::Vector3DArray *fixed_substr_coords) |
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CDPL_CONFGEN_API std::size_t | setupFixedSubstructureData (const Chem::CommonConnectedSubstructureSearch &sub_search, std::size_t max_num_matches, Chem::MolecularGraph &molgraph, Chem::Fragment &fixed_substr, Math::Vector3DArray *fixed_substr_coords) |
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CDPL_CONFGEN_API void | initFixedSubstructureTemplate (Chem::MolecularGraph &molgraph, bool init_match_expr) |
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CDPL_CONFGEN_API bool | initFixedSubstructurePattern (Chem::MolecularGraph &molgraph, const Chem::MolecularGraph *tmplt) |
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CDPL_CONFGEN_API void | prepareForConformerGeneration (Chem::Molecule &mol, bool canonicalize=false) |
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Contains classes and functions related to conformer ensemble generation.