10 #ifndef _RD_FRAG_FP_GENERATOR_H_ 11 #define _RD_FRAG_FP_GENERATOR_H_ 32 void computeFP(
const ROMol &mol,
const FragCatalog &fcat,
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx) ...
ROMol is a molecule class that is intended to have a fixed topology.
ExplicitBitVect * getFPForMol(const ROMol &mol, const FragCatalog &fcat)
A Catalog with a hierarchical structure.
RDCatalog::HierarchCatalog< FragCatalogEntry, FragCatParams, int > FragCatalog
Includes a bunch of functionality for handling Atom and Bond queries.
a class for bit vectors that are densely occupied