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RDKit
Open-source cheminformatics and machine learning.
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#include <TautomerCatalogUtils.h>
Public Member Functions | |
TautomerTransform (ROMol *mol, const std::vector< Bond::BondType > &bondtypes, const std::vector< int > &charges) | |
TautomerTransform (const TautomerTransform &other) | |
TautomerTransform & | operator= (const TautomerTransform &other) |
~TautomerTransform () | |
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 41 of file TautomerCatalogUtils.h.
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inline |
Definition at line 45 of file TautomerCatalogUtils.h.
References Mol.
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inline |
Definition at line 59 of file TautomerCatalogUtils.h.
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inline |
Definition at line 50 of file TautomerCatalogUtils.h.
std::vector<Bond::BondType> RDKit::MolStandardize::TautomerTransform::BondTypes |
Definition at line 38 of file TautomerCatalogUtils.h.
Referenced by operator=().
std::vector<int> RDKit::MolStandardize::TautomerTransform::Charges |
Definition at line 39 of file TautomerCatalogUtils.h.
Referenced by operator=().
ROMol* RDKit::MolStandardize::TautomerTransform::Mol |
Definition at line 37 of file TautomerCatalogUtils.h.
Referenced by operator=(), and TautomerTransform().