11#ifndef RD_ACIDBASE_CATALOG_PARAMS_H
12#define RD_ACIDBASE_CATALOG_PARAMS_H
24namespace MolStandardize {
29 d_typeStr =
"AcidBase Catalog Parameters";
36 const std::vector<std::tuple<std::string, std::string, std::string>>
45 return static_cast<unsigned int>(d_pairs.size());
48 const std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> &
getPairs()
const;
50 const std::pair<ROMOL_SPTR, ROMOL_SPTR>
getPair(
unsigned int fid)
const;
58 std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> d_pairs;
pulls in the core RDKit functionality
abstract base class for the container used to create a catalog
const std::vector< std::pair< ROMOL_SPTR, ROMOL_SPTR > > & getPairs() const
AcidBaseCatalogParams(std::istream &acidBaseFile)
std::string Serialize() const override
returns a string with a serialized (pickled) representation
AcidBaseCatalogParams(const std::string &acidBaseFile)
AcidBaseCatalogParams(const std::vector< std::tuple< std::string, std::string, std::string > > &data)
const std::pair< ROMOL_SPTR, ROMOL_SPTR > getPair(unsigned int fid) const
AcidBaseCatalogParams(const AcidBaseCatalogParams &other)
void initFromStream(std::istream &ss) override
initializes from a stream pickle
unsigned int getNumPairs() const
void toStream(std::ostream &) const override
serializes (pickles) to a stream
void initFromString(const std::string &text) override
initializes from a string pickle
~AcidBaseCatalogParams() override
#define RDKIT_MOLSTANDARDIZE_EXPORT