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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef _RD_FRAG_CATALOG_UTILS_H_
12 #define _RD_FRAG_CATALOG_UTILS_H_
44 const ROMol &mol,
const FragCatParams *params,
INT_VECT &fgBonds);
58 const FragCatParams *fparams,
std::vector< int > INT_VECT
RDKIT_FRAGCATALOG_EXPORT ROMol * prepareMol(const ROMol &mol, const FragCatParams *fparams, MatchVectType &aToFmap)
pulls in the core RDKit functionality
std::vector< boost::shared_ptr< ROMol > > MOL_SPTR_VECT
RDKIT_FRAGCATALOG_EXPORT MOL_SPTR_VECT readFuncGroups(std::string fileName)
RDKIT_FRAGCATALOG_EXPORT MatchVectType findFuncGroupsOnMol(const ROMol &mol, const FragCatParams *params, INT_VECT &fgBonds)
#define RDKIT_FRAGCATALOG_EXPORT
functionality for finding subgraphs and paths in molecules
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx)