11 #ifndef __RD_FRAGMENT_CATALOG_PARAMS_H__
12 #define __RD_FRAGMENT_CATALOG_PARAMS_H__
24 namespace MolStandardize {
29 d_typeStr =
"Fragment Catalog Parameters";
41 return static_cast<unsigned int>(d_funcGroups.size());
54 std::vector<std::shared_ptr<ROMol>> d_funcGroups;
pulls in the core RDKit functionality
abstract base class for the container used to create a catalog
std::string Serialize() const override
returns a string with a serialized (pickled) representation
const ROMol * getFuncGroup(unsigned int fid) const
void initFromString(const std::string &text) override
initializes from a string pickle
FragmentCatalogParams(const std::string &fgroupFile)
void toStream(std::ostream &) const override
serializes (pickles) to a stream
unsigned int getNumFuncGroups() const
const std::vector< std::shared_ptr< ROMol > > & getFuncGroups() const
FragmentCatalogParams(std::istream &fgroupStream)
~FragmentCatalogParams() override
void initFromStream(std::istream &ss) override
initializes from a stream pickle
FragmentCatalogParams(const FragmentCatalogParams &other)
#define RDKIT_MOLSTANDARDIZE_EXPORT