FragCatalogUtils.h File Reference

#include <GraphMol/Subgraphs/Subgraphs.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include "FragCatParams.h"
#include <iostream>

Go to the source code of this file.

Namespaces
	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.

Functions
MOL_SPTR_VECT	RDKit::readFuncGroups (std::string fileName)
MOL_SPTR_VECT	RDKit::readFuncGroups (std::istream &inStream, int nToRead=-1)
MatchVectType	RDKit::findFuncGroupsOnMol (const ROMol &mol, const FragCatParams *params, INT_VECT &fgBonds)
ROMol *	RDKit::prepareMol (const ROMol &mol, const FragCatParams *fparams, MatchVectType &aToFmap)