11 #ifndef __RD_FRAGMENT_CATALOG_PARAMS_H__ 12 #define __RD_FRAGMENT_CATALOG_PARAMS_H__ 24 namespace MolStandardize {
29 d_typeStr =
"Fragment Catalog Parameters";
40 return static_cast<unsigned int>(d_funcGroups.size());
43 const std::vector<std::shared_ptr<ROMol>> &getFuncGroups()
const;
45 const ROMol *getFuncGroup(
unsigned int fid)
const;
47 void toStream(std::ostream &)
const override;
48 std::string Serialize()
const override;
49 void initFromStream(std::istream &ss)
override;
50 void initFromString(
const std::string &text)
override;
53 std::vector<std::shared_ptr<ROMol>> d_funcGroups;
pulls in the core RDKit functionality
unsigned int getNumFuncGroups() const
RDKIT_RDGENERAL_EXPORT std::ostream & toStream(std::ostream &)
#define RDKIT_MOLSTANDARDIZE_EXPORT
abstract base class for the container used to create a catalog