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RDKit
Open-source cheminformatics and machine learning.
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#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) |