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// $Id$
//
// 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 <GraphMol/ChemReactions/Reaction.h>
#include <GraphMol/Depictor/RDDepictor.h>
#include <boost/foreach.hpp>
namespace RDDepict {
void compute2DCoordsForReaction(RDKit::ChemicalReaction &rxn,
double spacing,
bool updateProps,
bool canonOrient,
unsigned int nFlipsPerSample,
unsigned int nSamples,
int sampleSeed,
bool permuteDeg4Nodes){
double xOffset=0.0;
for(RDKit::MOL_SPTR_VECT::iterator templIt=rxn.beginReactantTemplates();
templIt!=rxn.endReactantTemplates();++templIt){
if(updateProps){
(*templIt)->updatePropertyCache(false);
RDKit::MolOps::setConjugation(**templIt);
RDKit::MolOps::setHybridization(**templIt);
}
compute2DCoords(**templIt,0,canonOrient,true,nFlipsPerSample,
nSamples,sampleSeed,permuteDeg4Nodes);
double minX=100.,maxX=-100.;
BOOST_FOREACH(RDGeom::Point3D &pt,(*templIt)->getConformer().getPositions()){
minX=std::min(pt.x,minX);
}
xOffset += minX;
BOOST_FOREACH(RDGeom::Point3D &pt,(*templIt)->getConformer().getPositions()){
pt.x += xOffset;
maxX=std::max(pt.x,maxX);
}
xOffset=maxX+spacing;
}
for(RDKit::MOL_SPTR_VECT::iterator templIt=rxn.beginProductTemplates();
templIt!=rxn.endProductTemplates();++templIt){
if(updateProps){
(*templIt)->updatePropertyCache(false);
RDKit::MolOps::setConjugation(**templIt);
RDKit::MolOps::setHybridization(**templIt);
}
compute2DCoords(**templIt,0,canonOrient,true,nFlipsPerSample,
nSamples,sampleSeed,permuteDeg4Nodes);
double minX=100.,maxX=-100.;
BOOST_FOREACH(RDGeom::Point3D &pt,(*templIt)->getConformer().getPositions()){
minX=std::min(pt.x,minX);
}
xOffset += minX;
BOOST_FOREACH(RDGeom::Point3D &pt,(*templIt)->getConformer().getPositions()){
pt.x += xOffset;
maxX=std::max(pt.x,maxX);
}
xOffset=maxX+spacing;
}
}
} // end of namespace RDKit
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