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86 lines
3.5 KiB
C++
86 lines
3.5 KiB
C++
// $Id$
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//
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// Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
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// All rights reserved.
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//
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// Redistribution and use in source and binary forms, with or without
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// modification, are permitted provided that the following conditions are
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// met:
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//
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// * Redistributions of source code must retain the above copyright
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// notice, this list of conditions and the following disclaimer.
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// * Redistributions in binary form must reproduce the above
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// copyright notice, this list of conditions and the following
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// disclaimer in the documentation and/or other materials provided
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// with the distribution.
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// * Neither the name of Novartis Institutes for BioMedical Research Inc.
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// nor the names of its contributors may be used to endorse or promote
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// products derived from this software without specific prior written
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// permission.
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//
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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//
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#include <GraphMol/ChemReactions/Reaction.h>
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#include <GraphMol/Depictor/RDDepictor.h>
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namespace RDDepict {
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void compute2DCoordsForReaction(RDKit::ChemicalReaction &rxn, double spacing,
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bool updateProps, bool canonOrient,
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unsigned int nFlipsPerSample,
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unsigned int nSamples, int sampleSeed,
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bool permuteDeg4Nodes) {
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double xOffset = 0.0;
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for (auto &reactant : rxn.getReactants()) {
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if (updateProps) {
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reactant->updatePropertyCache(false);
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RDKit::MolOps::setConjugation(*reactant);
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RDKit::MolOps::setHybridization(*reactant);
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}
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compute2DCoords(*reactant, nullptr, canonOrient, true, nFlipsPerSample,
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nSamples, sampleSeed, permuteDeg4Nodes);
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double minX = 1e8, maxX = -1e8;
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for (auto &pt : reactant->getConformer().getPositions()) {
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minX = std::min(pt.x, minX);
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maxX = std::max(pt.x, maxX);
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}
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xOffset += (maxX - minX) / 2;
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for (auto &pt : reactant->getConformer().getPositions()) {
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pt.x += xOffset;
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maxX = std::max(pt.x, maxX);
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}
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xOffset = maxX + spacing;
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}
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for (auto &product : rxn.getProducts()) {
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if (updateProps) {
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product->updatePropertyCache(false);
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RDKit::MolOps::setConjugation(*product);
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RDKit::MolOps::setHybridization(*product);
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}
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compute2DCoords(*product, nullptr, canonOrient, true, nFlipsPerSample,
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nSamples, sampleSeed, permuteDeg4Nodes);
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double minX = 100., maxX = -100.;
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for (auto &pt : product->getConformer().getPositions()) {
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minX = std::min(pt.x, minX);
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maxX = std::max(pt.x, maxX);
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}
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xOffset += (maxX - minX) / 2;
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for (auto &pt : product->getConformer().getPositions()) {
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pt.x += xOffset;
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maxX = std::max(pt.x, maxX);
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}
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xOffset = maxX + spacing;
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}
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}
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} // namespace RDDepict
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