Chemical Data Processing Library C++ API - Version 1.1.1
Namespaces | Functions
ConfGen/MolecularGraphFunctions.hpp File Reference

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 &parameterizer, ForceField::MMFF94InteractionData &param_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)
 

Detailed Description

Declaration of functions that operate on Chem::MolecularGraph instances.