Biomol/MolecularGraphFunctions.hpp File Reference

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

#include <string>
#include <cstddef>
#include "CDPL/Biomol/APIPrefix.hpp"
#include "CDPL/Biomol/PDBData.hpp"
#include "CDPL/Biomol/ProcessingFlags.hpp"
#include "CDPL/Chem/Atom3DCoordinatesFunction.hpp"
#include "CDPL/Biomol/AtomPropertyFlag.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::Biomol
	Contains classes and functions related to biological macromolecules.

Functions
CDPL_BIOMOL_API const std::string &	CDPL::Biomol::getResidueCode (const Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API void	CDPL::Biomol::setResidueCode (Chem::MolecularGraph &molgraph, const std::string &code)
CDPL_BIOMOL_API void	CDPL::Biomol::clearResidueCode (Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API bool	CDPL::Biomol::hasResidueCode (const Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API long	CDPL::Biomol::getResidueSequenceNumber (const Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API void	CDPL::Biomol::setResidueSequenceNumber (Chem::MolecularGraph &molgraph, long seq_no)
CDPL_BIOMOL_API void	CDPL::Biomol::clearResidueSequenceNumber (Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API bool	CDPL::Biomol::hasResidueSequenceNumber (const Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API char	CDPL::Biomol::getResidueInsertionCode (const Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API void	CDPL::Biomol::setResidueInsertionCode (Chem::MolecularGraph &molgraph, char code)
CDPL_BIOMOL_API void	CDPL::Biomol::clearResidueInsertionCode (Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API bool	CDPL::Biomol::hasResidueInsertionCode (const Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API const std::string &	CDPL::Biomol::getChainID (const Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API void	CDPL::Biomol::setChainID (Chem::MolecularGraph &molgraph, const std::string &id)
CDPL_BIOMOL_API void	CDPL::Biomol::clearChainID (Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API bool	CDPL::Biomol::hasChainID (const Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API std::size_t	CDPL::Biomol::getModelNumber (const Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API void	CDPL::Biomol::setModelNumber (Chem::MolecularGraph &molgraph, std::size_t model_no)
CDPL_BIOMOL_API void	CDPL::Biomol::clearModelNumber (Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API bool	CDPL::Biomol::hasModelNumber (const Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API const PDBData::SharedPointer &	CDPL::Biomol::getPDBData (const Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API void	CDPL::Biomol::setPDBData (Chem::MolecularGraph &molgraph, const PDBData::SharedPointer &data)
CDPL_BIOMOL_API void	CDPL::Biomol::clearPDBData (Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API bool	CDPL::Biomol::hasPDBData (const Chem::MolecularGraph &molgraph)
CDPL_BIOMOL_API void	CDPL::Biomol::convertMOL2ToPDBResidueInfo (Chem::MolecularGraph &molgraph, bool overwrite)
CDPL_BIOMOL_API void	CDPL::Biomol::extractResidueSubstructures (const Chem::MolecularGraph &molgraph, const Chem::MolecularGraph &parent_molgraph, Chem::Fragment &res_substructs, bool cnctd_only=false, unsigned int flags=AtomPropertyFlag::DEFAULT, bool append=false)
CDPL_BIOMOL_API void	CDPL::Biomol::extractProximalAtoms (const Chem::MolecularGraph &core, const Chem::MolecularGraph &macromol, Chem::Fragment &env_atoms, double max_dist, bool inc_core_atoms=false, bool append=false)
CDPL_BIOMOL_API void	CDPL::Biomol::extractProximalAtoms (const Chem::MolecularGraph &core, const Chem::MolecularGraph &macromol, Chem::Fragment &env_atoms, const Chem::Atom3DCoordinatesFunction &coords_func, double max_dist, bool inc_core_atoms=false, bool append=false)
CDPL_BIOMOL_API void	CDPL::Biomol::extractEnvironmentResidues (const Chem::MolecularGraph &core, const Chem::MolecularGraph &macromol, Chem::Fragment &env_residues, double max_dist, bool append=false)
CDPL_BIOMOL_API void	CDPL::Biomol::extractEnvironmentResidues (const Chem::MolecularGraph &core, const Chem::MolecularGraph &macromol, Chem::Fragment &env_residues, const Chem::Atom3DCoordinatesFunction &coords_func, double max_dist, bool append=false)
CDPL_BIOMOL_API void	CDPL::Biomol::setHydrogenResidueSequenceInfo (Chem::MolecularGraph &molgraph, bool overwrite, unsigned int flags=AtomPropertyFlag::DEFAULT)
CDPL_BIOMOL_API bool	CDPL::Biomol::matchesResidueInfo (const Chem::MolecularGraph &molgraph, const char *res_code=0, const char *chain_id=0, long res_seq_no=IGNORE_SEQUENCE_NO, char ins_code=0, std::size_t model_no=0)

Detailed Description

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