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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 miscellaneous utility functions. More...
#include <cstddef>#include <string>#include "CDPL/Chem/APIPrefix.hpp"#include "CDPL/Chem/Molecule.hpp"#include "CDPL/Chem/FragmentList.hpp"#include "CDPL/Util/BitSet.hpp"#include "CDPL/Math/Vector.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. | |
Functions | |
| CDPL_CHEM_API Molecule::SharedPointer | CDPL::Chem::parseSMARTS (const std::string &smarts, bool init_qry=true) |
| Parses the SMARTS string smarts into a freshly allocated query Chem::Molecule. More... | |
| CDPL_CHEM_API bool | CDPL::Chem::parseSMARTS (const std::string &smarts, Molecule &mol, bool init_qry=true) |
| Parses the SMARTS string smarts into the supplied molecule mol. More... | |
| CDPL_CHEM_API Molecule::SharedPointer | CDPL::Chem::parseSMILES (const std::string &smiles) |
| Parses the SMILES string smiles into a freshly allocated Chem::Molecule. More... | |
| CDPL_CHEM_API bool | CDPL::Chem::parseSMILES (const std::string &smiles, Molecule &mol) |
| Parses the SMILES string smiles into the supplied molecule mol. More... | |
| CDPL_CHEM_API void | CDPL::Chem::extendBoundingBox (Math::Vector3D &min, Math::Vector3D &max, const Math::Vector3D &coords, bool reset=false) |
| Extends the axis-aligned bounding box defined by min and max so that it contains the point coords. More... | |
| CDPL_CHEM_API bool | CDPL::Chem::insideBoundingBox (const Math::Vector3D &min, const Math::Vector3D &max, const Math::Vector3D &coords) |
| Tells whether the point coords lies inside the axis-aligned bounding box defined by min and max. More... | |
| CDPL_CHEM_API bool | CDPL::Chem::isAromatic (const Fragment &ring, const MolecularGraph &molgraph, const Util::BitSet &arom_bond_mask) |
| Tells whether ring fulfills the Hückel (4n+2)π-electron criterion within molgraph. More... | |
| CDPL_CHEM_API bool | CDPL::Chem::isNotAromatic (const Fragment &ring, const MolecularGraph &molgraph) |
| Tells whether ring is guaranteed not to be aromatic (based on quick geometric/topological criteria). More... | |
| CDPL_CHEM_API bool | CDPL::Chem::containsFragmentWithBond (const FragmentList &frag_list, const Bond &bond) |
| Tells whether any fragment in frag_list contains the bond bond. More... | |
| CDPL_CHEM_API bool | CDPL::Chem::containsFragmentWithMinSize (const FragmentList &frag_list, std::size_t min_size) |
| Tells whether frag_list contains at least one fragment with at least min_size atoms. More... | |
| CDPL_CHEM_API bool | CDPL::Chem::atomTypesMatch (unsigned int qry_type, unsigned int tgt_type) |
| Tells whether the target atom type tgt_type matches the query atom type qry_type (taking generic atom-type classes like Chem::AtomType::HET into account). More... | |
| CDPL_CHEM_API unsigned int | CDPL::Chem::sybylToAtomType (unsigned int sybyl_type) |
| Translates a Sybyl atom-type identifier to the corresponding generic Chem::AtomType value. More... | |
| CDPL_CHEM_API const std::string & | CDPL::Chem::getSybylAtomTypeString (unsigned int sybyl_type) |
| Returns the canonical textual representation of the Sybyl atom type sybyl_type. More... | |
| CDPL_CHEM_API const std::string & | CDPL::Chem::getSybylBondTypeString (unsigned int sybyl_type) |
| Returns the canonical textual representation of the Sybyl bond type sybyl_type. More... | |
Declaration of miscellaneous utility functions.
1.9.1