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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef __RD_TAUTOMER_CATALOG_PARAMS_H__
12 #define __RD_TAUTOMER_CATALOG_PARAMS_H__
24 namespace MolStandardize {
25 class TautomerTransform;
31 d_typeStr =
"Tautomer Catalog Parameters";
42 return static_cast<unsigned int>(d_transforms.size());
56 std::vector<TautomerTransform> d_transforms;
void initFromStream(std::istream &ss) override
initializes from a stream pickle
const TautomerTransform getTransform(unsigned int fid) const
std::string Serialize() const override
returns a string with a serialized (pickled) representation
pulls in the core RDKit functionality
~TautomerCatalogParams() override
abstract base class for the container used to create a catalog
void toStream(std::ostream &) const override
serializes (pickles) to a stream
TautomerCatalogParams(const TautomerCatalogParams &other)
unsigned int getNumTautomers() const
void initFromString(const std::string &text) override
initializes from a string pickle
#define RDKIT_MOLSTANDARDIZE_EXPORT
TautomerCatalogParams(const std::string &tautomerFile)
const std::vector< TautomerTransform > & getTransforms() const