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RDKit
Open-source cheminformatics and machine learning.
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#include <TautomerCatalogUtils.h>
Public Member Functions | |
TautomerTransform (ROMol *mol, std::vector< Bond::BondType > bondtypes, std::vector< int > charges) | |
Public Attributes | |
ROMol * | Mol |
std::vector< Bond::BondType > | BondTypes |
std::vector< int > | Charges |
Definition at line 35 of file TautomerCatalogUtils.h.
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inline |
Definition at line 39 of file TautomerCatalogUtils.h.
References RDKIT_MOLSTANDARDIZE_EXPORT, RDKit::MolStandardize::readTautomers(), RDKit::MolStandardize::stringToBondType(), and RDKit::MolStandardize::stringToCharge().
std::vector<Bond::BondType> RDKit::MolStandardize::TautomerTransform::BondTypes |
Definition at line 37 of file TautomerCatalogUtils.h.
std::vector<int> RDKit::MolStandardize::TautomerTransform::Charges |
Definition at line 38 of file TautomerCatalogUtils.h.
ROMol* RDKit::MolStandardize::TautomerTransform::Mol |
Definition at line 36 of file TautomerCatalogUtils.h.