Chemical Data Processing Library C++ API - Version 1.1.1
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Declaration of functions that operate on Chem::MolecularGraph instances. More...
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Namespaces | |
CDPL | |
The namespace of the Chemical Data Processing Library. | |
CDPL::Chem | |
Contains classes and functions related to chemistry. | |
CDPL::Descr | |
Contains classes and functions related to the generation and processing of pharmacophore and molecule descriptors. | |
Functions | |
CDPL_DESCR_API std::size_t | CDPL::Descr::calcTopologicalRadius (const Chem::MolecularGraph &molgraph) |
CDPL_DESCR_API std::size_t | CDPL::Descr::calcTopologicalDiameter (const Chem::MolecularGraph &molgraph) |
CDPL_DESCR_API double | CDPL::Descr::calcRingComplexity (const Chem::MolecularGraph &molgraph) |
CDPL_DESCR_API double | CDPL::Descr::calcMolecularComplexity (const Chem::MolecularGraph &molgraph) |
CDPL_DESCR_API double | CDPL::Descr::calcKierShape1 (const Chem::MolecularGraph &molgraph) |
CDPL_DESCR_API double | CDPL::Descr::calcKierShape2 (const Chem::MolecularGraph &molgraph) |
CDPL_DESCR_API double | CDPL::Descr::calcKierShape3 (const Chem::MolecularGraph &molgraph) |
CDPL_DESCR_API std::size_t | CDPL::Descr::calcWienerIndex (const Chem::MolecularGraph &molgraph) |
CDPL_DESCR_API double | CDPL::Descr::calcRandicIndex (const Chem::MolecularGraph &molgraph) |
CDPL_DESCR_API std::size_t | CDPL::Descr::calcZagrebIndex1 (const Chem::MolecularGraph &molgraph) |
CDPL_DESCR_API std::size_t | CDPL::Descr::calcZagrebIndex2 (const Chem::MolecularGraph &molgraph) |
CDPL_DESCR_API std::size_t | CDPL::Descr::calcTotalWalkCount (const Chem::MolecularGraph &molgraph) |
Declaration of functions that operate on Chem::MolecularGraph instances.