11 #ifndef __RD_TRANSFORM_CATALOG_PARAMS_H__ 12 #define __RD_TRANSFORM_CATALOG_PARAMS_H__ 25 namespace MolStandardize {
30 d_typeStr =
"Transform Catalog Parameters";
31 d_transformations.clear();
41 return static_cast<unsigned int>(d_transformations.size());
44 const std::vector<std::shared_ptr<ChemicalReaction>> &getTransformations()
49 void toStream(std::ostream &)
const override;
50 std::string Serialize()
const override;
51 void initFromStream(std::istream &ss)
override;
52 void initFromString(
const std::string &text)
override;
55 std::vector<std::shared_ptr<ChemicalReaction>> d_transformations;
This is a class for storing and applying general chemical reactions.
pulls in the core RDKit functionality
RDKIT_RDGENERAL_EXPORT std::ostream & toStream(std::ostream &)
#define RDKIT_MOLSTANDARDIZE_EXPORT
abstract base class for the container used to create a catalog