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41 lines
1.6 KiB
C++
Executable File
41 lines
1.6 KiB
C++
Executable File
//
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// Copyright (C) 2003-2007 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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//
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#ifndef _RD_SUBGRAPHUTILS_H_
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#define _RD_SUBGRAPHUTILS_H_
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#include "Subgraphs.h"
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#include <boost/tuple/tuple.hpp>
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namespace RDKit{
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class ROMol;
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namespace Subgraphs {
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typedef boost::tuples::tuple<double,double,double> PathDiscrimTuple;
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PathDiscrimTuple CalcPathDiscriminators(const ROMol &mol,const PATH_TYPE &path,
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bool useBO=true);
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PATH_LIST uniquifyPaths (const ROMol &mol, const PATH_LIST &allPathsb,
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bool useBO=true,double tol=1e-8);
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// Return the list of bond that connect a list of atoms
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// ASSUMPTION: the atoms specified in the list are connected
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PATH_TYPE bondListFromAtomList(const ROMol &mol, const PATH_TYPE atomIds);
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// create a new molecule object from a part of molecule "mol". The part of
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// of the molecule is specified as a list of bonds in "path".
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// the optional argument "useQuery" will set all the bond and atoms in the
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// the new molecule to "QueryAtoms" and "QueryBonds" instead of regular Atoms and Bonds
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// atomIdxMap provides a mapping between the atomsIds in mol to the atomIds in
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// the newly created sub-molecule (the molecule that is returned)
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ROMol *PathToSubmol(const ROMol &mol, const PATH_TYPE &path,
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bool useQuery,
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std::map<int,int> &atomIdxMap);
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ROMol *PathToSubmol(const ROMol &mol, const PATH_TYPE &path,
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bool useQuery=false);
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} // end of namespace Subgraphs
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}
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#endif
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