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::ForceField | |
Contains classes and functions related to molecular force fields. | |
Functions | |
CDPL_FORCEFIELD_API const Chem::FragmentList::SharedPointer & | CDPL::ForceField::getMMFF94AromaticRings (const Chem::MolecularGraph &molgraph) |
CDPL_FORCEFIELD_API void | CDPL::ForceField::setMMFF94AromaticRings (Chem::MolecularGraph &molgraph, const Chem::FragmentList::SharedPointer &rings) |
CDPL_FORCEFIELD_API void | CDPL::ForceField::clearMMFF94AromaticRings (Chem::MolecularGraph &molgraph) |
CDPL_FORCEFIELD_API bool | CDPL::ForceField::hasMMFF94AromaticRings (const Chem::MolecularGraph &molgraph) |
CDPL_FORCEFIELD_API Chem::FragmentList::SharedPointer | CDPL::ForceField::perceiveMMFF94AromaticRings (const Chem::MolecularGraph &molgraph) |
CDPL_FORCEFIELD_API Chem::FragmentList::SharedPointer | CDPL::ForceField::perceiveMMFF94AromaticRings (Chem::MolecularGraph &molgraph, bool overwrite) |
CDPL_FORCEFIELD_API void | CDPL::ForceField::assignMMFF94AtomTypes (Chem::MolecularGraph &molgraph, bool strict, bool overwrite) |
CDPL_FORCEFIELD_API void | CDPL::ForceField::assignMMFF94BondTypeIndices (Chem::MolecularGraph &molgraph, bool strict, bool overwrite) |
CDPL_FORCEFIELD_API void | CDPL::ForceField::calcMMFF94AtomCharges (Chem::MolecularGraph &molgraph, bool strict, bool overwrite) |
CDPL_FORCEFIELD_API void | CDPL::ForceField::assignUFFAtomTypes (Chem::MolecularGraph &molgraph, bool overwrite) |
Declaration of functions that operate on Chem::MolecularGraph instances.