10 #ifndef _RD_FRAG_CATALOG_UTILS_H_ 11 #define _RD_FRAG_CATALOG_UTILS_H_ 41 const FragCatParams *params,
54 ROMol *
prepareMol(
const ROMol &mol,
const FragCatParams *fparams,
MOL_SPTR_VECT readFuncGroups(std::string fileName)
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx) ...
pulls in the core RDKit functionality
std::vector< boost::shared_ptr< ROMol > > MOL_SPTR_VECT
std::vector< int > INT_VECT
MatchVectType findFuncGroupsOnMol(const ROMol &mol, const FragCatParams *params, INT_VECT &fgBonds)
Includes a bunch of functionality for handling Atom and Bond queries.
ROMol * prepareMol(const ROMol &mol, const FragCatParams *fparams, MatchVectType &aToFmap)
functionality for finding subgraphs and paths in molecules