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/*
* $Id: Bond.i 2519 2013-05-17 03:01:18Z glandrum $
*
* Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are
* met:
*
* * Redistributions of source code must retain the above copyright
* notice, this list of conditions and the following disclaimer.
* * Redistributions in binary form must reproduce the above
* copyright notice, this list of conditions and the following
* disclaimer in the documentation and/or other materials provided
* with the distribution.
* * Neither the name of Novartis Institutes for BioMedical Research Inc.
* nor the names of its contributors may be used to endorse or promote
* products derived from this software without specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
* OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
* SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
* LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*/
%include "std_string.i"
%include "std_vector.i"
%include "std_map.i"
%include "std_pair.i"
%{
#include <RDGeneral/types.h>
#include <GraphMol/Bond.h>
#include <GraphMol/FileParsers/MolFileStereochem.h>
%}
%ignore RDKit::Bond::getValenceContrib(const Atom *) const;
%ignore RDKit::Bond::Match(const Bond *) const;
%ignore RDKit::Bond::setBeginAtom(Atom *at);
%ignore RDKit::Bond::setEndAtom(Atom *at);
%include <GraphMol/Bond.h>
%extend RDKit::Bond {
std::string getProp(const std::string key){
std::string res;
($self)->getProp(key, res);
return res;
}
/* Methods from MolFileStereoChem.h */
Bond::BondDir DetermineBondWedgeState(const RDKit::INT_MAP_INT &wedgeBonds,
const RDKit::Conformer *conf) {
RDKit::DetermineBondWedgeState(($self), wedgeBonds, conf);
}
/* Based on corresponding methods in Atom.i */
bool IsInRing(){
if(!($self)->getOwningMol().getRingInfo()->isInitialized()){
RDKit::MolOps::findSSSR(($self)->getOwningMol());
}
return ($self)->getOwningMol().getRingInfo()->numBondRings(($self)->getIdx())!=0;
}
bool IsInRingSize(int size){
if(!($self)->getOwningMol().getRingInfo()->isInitialized()){
RDKit::MolOps::findSSSR(($self)->getOwningMol());
}
return ($self)->getOwningMol().getRingInfo()->isBondInRingOfSize(($self)->getIdx(),size);
}
}
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