11 #ifndef __RD_TAUTOMER_CATALOG_UTILS_H__ 12 #define __RD_TAUTOMER_CATALOG_UTILS_H__ 24 namespace MolStandardize {
25 class TautomerCatalogParams;
40 std::vector<int> charges)
41 : Mol(mol), BondTypes(bondtypes), Charges(charges) {}
45 std::string bond_str);
47 std::string charge_str);
50 std::string fileName);
52 std::istream& inStream,
int nToRead = -1);
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< TautomerTransform > readTautomers(std::string fileName)
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< Bond::BondType > stringToBondType(std::string bond_str)
pulls in the core RDKit functionality
#define RDKIT_MOLSTANDARDIZE_EXPORT
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< int > stringToCharge(std::string charge_str)