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https://github.com/rdkit/rdkit.git
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84 lines
3.3 KiB
OpenEdge ABL
84 lines
3.3 KiB
OpenEdge ABL
/*
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* $Id$
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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 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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%{
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#include <GraphMol/Descriptors/MolDescriptors.h>
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%}
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%include <GraphMol/Descriptors/MolDescriptors.h>
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%include <GraphMol/Descriptors/Lipinski.h>
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%include <GraphMol/Descriptors/MolSurf.h>
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%include <GraphMol/Descriptors/ConnectivityDescriptors.h>
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%include <GraphMol/Descriptors/MQN.h>
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%inline %{
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std::pair<double,double> calcCrippenDescriptors(const RDKit::ROMol &mol,
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bool includeHs=true,bool force=false) {
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std::pair<double,double> res;
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RDKit::Descriptors::calcCrippenDescriptors(mol, res.first, res.second, includeHs, force);
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return res;
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}
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double calcMolLogP(const RDKit::ROMol &mol){
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double logp,mr;
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RDKit::Descriptors::calcCrippenDescriptors(mol,logp,mr);
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return logp;
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}
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double calcMolMR(const RDKit::ROMol &mol){
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double logp,mr;
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RDKit::Descriptors::calcCrippenDescriptors(mol,logp,mr);
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return mr;
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}
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std::vector<double> calcUSR(const RDKit::ROMol &mol,int confId=-1){
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std::vector<double> res(12,0);
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RDKit::Descriptors::USR(mol,res,confId);
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return res;
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}
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std::vector<double> calcUSRCAT(const RDKit::ROMol &mol,int confId=-1){
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std::vector<double> res(60,0);
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std::vector<std::vector<unsigned int> > atomIds(0);
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RDKit::Descriptors::USRCAT(mol,res,atomIds,confId);
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return res;
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}
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double calcUSRScore(const std::vector<double> &v1,const std::vector<double> &v2,
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const std::vector<double> &weights){
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return RDKit::Descriptors::calcUSRScore(v1,v2,weights);
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}
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double calcUSRScore(const std::vector<double> &v1,const std::vector<double> &v2){
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const std::vector<double> weights(v1.size()/12,1.0);
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return RDKit::Descriptors::calcUSRScore(v1,v2,weights);
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}
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%}
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