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RDKit
Open-source cheminformatics and machine learning.
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Namespaces | |
RDKit | |
Std stuff. | |
ForceFields | |
ForceFields::CrystalFF | |
Functions | |
RDKIT_FORCEFIELDHELPERS_EXPORT void | ForceFields::CrystalFF::getExperimentalTorsions (const RDKit::ROMol &mol, std::vector< std::vector< int > > &expTorsionAtoms, std::vector< std::pair< std::vector< int >, std::vector< double > > > &expTorsionAngles, std::vector< std::vector< int > > &improperAtoms, bool useExpTorsions=false, bool useBasicKnowledge=false, unsigned int version=1, bool verbose=false) |
Get the experimental torsional angles in a molecule. More... | |