Chemical Data Processing Library C++ API - Version 1.1.1
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Declaration of functions that operate on Chem::MolecularGraph instances. More...
#include <cstddef>
#include "CDPL/ConfGen/APIPrefix.hpp"
#include "CDPL/ConfGen/ConformerDataArray.hpp"
#include "CDPL/Util/BitSet.hpp"
Go to the source code of this file.
Namespaces | |
CDPL | |
The namespace of the Chemical Data Processing Library. | |
CDPL::Chem | |
Contains classes and functions related to chemistry. | |
CDPL::ForceField | |
Contains classes and functions related to molecular force fields. | |
CDPL::ConfGen | |
Contains classes and functions related to conformer ensemble generation. | |
Functions | |
CDPL_CONFGEN_API std::size_t | CDPL::ConfGen::createFragmentLinkBondMask (const Chem::MolecularGraph &molgraph, Util::BitSet &bond_mask, bool reset=true) |
CDPL_CONFGEN_API std::size_t | CDPL::ConfGen::createRotatableBondMask (const Chem::MolecularGraph &molgraph, Util::BitSet &bond_mask, bool het_h_rotors, bool reset=true) |
CDPL_CONFGEN_API std::size_t | CDPL::ConfGen::createRotatableBondMask (const Chem::MolecularGraph &molgraph, const Util::BitSet &excl_bond_mask, Util::BitSet &bond_mask, bool het_h_rotors, bool reset=true) |
CDPL_CONFGEN_API std::size_t | CDPL::ConfGen::getRotatableBondCount (const Chem::MolecularGraph &molgraph, bool het_h_rotors) |
CDPL_CONFGEN_API unsigned int | CDPL::ConfGen::perceiveFragmentType (const Chem::MolecularGraph &molgraph) |
CDPL_CONFGEN_API unsigned int | CDPL::ConfGen::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) |
CDPL_CONFGEN_API void | CDPL::ConfGen::setConformers (Chem::MolecularGraph &molgraph, const ConformerDataArray &conf_array) |
CDPL_CONFGEN_API std::size_t | CDPL::ConfGen::setupFixedSubstructureData (const Chem::SubstructureSearch &sub_search, std::size_t max_num_matches, Chem::MolecularGraph &molgraph, Chem::Fragment &fixed_substr, Math::Vector3DArray *fixed_substr_coords) |
CDPL_CONFGEN_API std::size_t | CDPL::ConfGen::setupFixedSubstructureData (const Chem::CommonConnectedSubstructureSearch &sub_search, std::size_t max_num_matches, Chem::MolecularGraph &molgraph, Chem::Fragment &fixed_substr, Math::Vector3DArray *fixed_substr_coords) |
CDPL_CONFGEN_API void | CDPL::ConfGen::initFixedSubstructureTemplate (Chem::MolecularGraph &molgraph, bool init_match_expr) |
CDPL_CONFGEN_API bool | CDPL::ConfGen::initFixedSubstructurePattern (Chem::MolecularGraph &molgraph, const Chem::MolecularGraph *tmplt) |
Declaration of functions that operate on Chem::MolecularGraph instances.