RDKit
Open-source cheminformatics and machine learning.
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FragCatalogUtils.h File Reference
#include <GraphMol/Subgraphs/Subgraphs.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include "FragCatParams.h"
#include <iostream>

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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)