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Chemical Data Processing Library C++ API - Version 1.4.0
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Chemical Data Processing Library C++ API - Version 1.4.0
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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/MMCIFData.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) |
| Returns the value of the Biomol::MolecularGraphProperty::RESIDUE_CODE property of molgraph. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::setResidueCode (Chem::MolecularGraph &molgraph, const std::string &code) |
| Sets the value of the Biomol::MolecularGraphProperty::RESIDUE_CODE property of molgraph to code. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::clearResidueCode (Chem::MolecularGraph &molgraph) |
| Removes the Biomol::MolecularGraphProperty::RESIDUE_CODE property from molgraph. More... | |
| CDPL_BIOMOL_API bool | CDPL::Biomol::hasResidueCode (const Chem::MolecularGraph &molgraph) |
| Tells whether molgraph carries an explicit Biomol::MolecularGraphProperty::RESIDUE_CODE property. More... | |
| CDPL_BIOMOL_API long | CDPL::Biomol::getResidueSequenceNumber (const Chem::MolecularGraph &molgraph) |
| Returns the value of the Biomol::MolecularGraphProperty::RESIDUE_SEQUENCE_NUMBER property of molgraph. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::setResidueSequenceNumber (Chem::MolecularGraph &molgraph, long seq_no) |
| Sets the value of the Biomol::MolecularGraphProperty::RESIDUE_SEQUENCE_NUMBER property of molgraph to seq_no. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::clearResidueSequenceNumber (Chem::MolecularGraph &molgraph) |
| Removes the Biomol::MolecularGraphProperty::RESIDUE_SEQUENCE_NUMBER property from molgraph. More... | |
| CDPL_BIOMOL_API bool | CDPL::Biomol::hasResidueSequenceNumber (const Chem::MolecularGraph &molgraph) |
| Tells whether molgraph carries an explicit Biomol::MolecularGraphProperty::RESIDUE_SEQUENCE_NUMBER property. More... | |
| CDPL_BIOMOL_API char | CDPL::Biomol::getResidueInsertionCode (const Chem::MolecularGraph &molgraph) |
| Returns the value of the Biomol::MolecularGraphProperty::RESIDUE_INSERTION_CODE property of molgraph. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::setResidueInsertionCode (Chem::MolecularGraph &molgraph, char code) |
| Sets the value of the Biomol::MolecularGraphProperty::RESIDUE_INSERTION_CODE property of molgraph to code. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::clearResidueInsertionCode (Chem::MolecularGraph &molgraph) |
| Removes the Biomol::MolecularGraphProperty::RESIDUE_INSERTION_CODE property from molgraph. More... | |
| CDPL_BIOMOL_API bool | CDPL::Biomol::hasResidueInsertionCode (const Chem::MolecularGraph &molgraph) |
| Tells whether molgraph carries an explicit Biomol::MolecularGraphProperty::RESIDUE_INSERTION_CODE property. More... | |
| CDPL_BIOMOL_API const std::string & | CDPL::Biomol::getChainID (const Chem::MolecularGraph &molgraph) |
| Returns the value of the Biomol::MolecularGraphProperty::CHAIN_ID property of molgraph. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::setChainID (Chem::MolecularGraph &molgraph, const std::string &id) |
| Sets the value of the Biomol::MolecularGraphProperty::CHAIN_ID property of molgraph to id. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::clearChainID (Chem::MolecularGraph &molgraph) |
| Removes the Biomol::MolecularGraphProperty::CHAIN_ID property from molgraph. More... | |
| CDPL_BIOMOL_API bool | CDPL::Biomol::hasChainID (const Chem::MolecularGraph &molgraph) |
| Tells whether molgraph carries an explicit Biomol::MolecularGraphProperty::CHAIN_ID property. More... | |
| CDPL_BIOMOL_API std::size_t | CDPL::Biomol::getModelNumber (const Chem::MolecularGraph &molgraph) |
| Returns the value of the Biomol::MolecularGraphProperty::MODEL_NUMBER property of molgraph. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::setModelNumber (Chem::MolecularGraph &molgraph, std::size_t model_no) |
| Sets the value of the Biomol::MolecularGraphProperty::MODEL_NUMBER property of molgraph to model_no. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::clearModelNumber (Chem::MolecularGraph &molgraph) |
| Removes the Biomol::MolecularGraphProperty::MODEL_NUMBER property from molgraph. More... | |
| CDPL_BIOMOL_API bool | CDPL::Biomol::hasModelNumber (const Chem::MolecularGraph &molgraph) |
| Tells whether molgraph carries an explicit Biomol::MolecularGraphProperty::MODEL_NUMBER property. More... | |
| CDPL_BIOMOL_API const PDBData::SharedPointer & | CDPL::Biomol::getPDBData (const Chem::MolecularGraph &molgraph) |
| Returns the value of the Biomol::MolecularGraphProperty::PDB_DATA property of molgraph. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::setPDBData (Chem::MolecularGraph &molgraph, const PDBData::SharedPointer &data) |
| Sets the value of the Biomol::MolecularGraphProperty::PDB_DATA property of molgraph to data. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::clearPDBData (Chem::MolecularGraph &molgraph) |
| Removes the Biomol::MolecularGraphProperty::PDB_DATA property from molgraph. More... | |
| CDPL_BIOMOL_API bool | CDPL::Biomol::hasPDBData (const Chem::MolecularGraph &molgraph) |
| Tells whether molgraph carries an explicit Biomol::MolecularGraphProperty::PDB_DATA property. More... | |
| CDPL_BIOMOL_API const MMCIFData::SharedPointer & | CDPL::Biomol::getMMCIFData (const Chem::MolecularGraph &molgraph) |
| Returns the value of the Biomol::MolecularGraphProperty::MMCIF_DATA property of molgraph. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::setMMCIFData (Chem::MolecularGraph &molgraph, const MMCIFData::SharedPointer &data) |
| Sets the value of the Biomol::MolecularGraphProperty::MMCIF_DATA property of molgraph to data. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::clearMMCIFData (Chem::MolecularGraph &molgraph) |
| Removes the Biomol::MolecularGraphProperty::MMCIF_DATA property from molgraph. More... | |
| CDPL_BIOMOL_API bool | CDPL::Biomol::hasMMCIFData (const Chem::MolecularGraph &molgraph) |
| Tells whether molgraph carries an explicit Biomol::MolecularGraphProperty::MMCIF_DATA property. More... | |
| 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) |
| Extracts the substructures of all residues represented in molgraph from the parent macromolecular graph parent_molgraph. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::extractProximalAtoms (const Chem::MolecularGraph &core, const Chem::MolecularGraph ¯omol, Chem::Fragment &env_atoms, double max_dist, bool inc_core_atoms=false, bool append=false) |
| Extracts the atoms of macromol that lie within max_dist of any atom of core. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::extractProximalAtoms (const Chem::MolecularGraph &core, const Chem::MolecularGraph ¯omol, Chem::Fragment &env_atoms, const Chem::Atom3DCoordinatesFunction &coords_func, double max_dist, bool inc_core_atoms=false, bool append=false) |
| Extracts the atoms of macromol that lie within max_dist of any atom of core, using coords_func to obtain atom positions. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::extractEnvironmentResidues (const Chem::MolecularGraph &core, const Chem::MolecularGraph ¯omol, Chem::Fragment &env_residues, double max_dist, bool append=false) |
| Extracts the residues of macromol that contain at least one atom within max_dist of any atom of core. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::extractEnvironmentResidues (const Chem::MolecularGraph &core, const Chem::MolecularGraph ¯omol, Chem::Fragment &env_residues, const Chem::Atom3DCoordinatesFunction &coords_func, double max_dist, bool append=false) |
| Extracts the residues of macromol that contain at least one atom within max_dist of any atom of core, using coords_func to obtain atom positions. More... | |
| CDPL_BIOMOL_API void | CDPL::Biomol::setHydrogenResidueSequenceInfo (Chem::MolecularGraph &molgraph, bool overwrite, unsigned int flags=AtomPropertyFlag::DEFAULT) |
| Copies residue-identifying properties from heavy atoms to their attached hydrogen atoms in molgraph. More... | |
| 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) |
| Tells whether the residue-identity attributes of molgraph match the given filter values. More... | |
Declaration of functions that operate on Chem::MolecularGraph instances.
1.9.1