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https://github.com/rdkit/rdkit.git
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73d26036de
* backup * compiles * progress, but not there yet * basics now working * start towards adding another test * test having two variation points * add actual enumeration and the corresponding tests * docs and cleanup * cleanups to get the mac build working * attempt to get win32 dll builds to work * dlls are fun * Add FixedMolSizeMolBundle class * changes in response to review Also: add warnings for bad input in ParseV3000Array * a bit of refactoring * additional testing * does not work, backup * LINKNODES work now * cleanup * allow silencing reaction validation warnings during initialization * docs * fix (and test) handling of empty enumerations * silence warnings when doing alchemy * first pass at a Python wrapper for the enumerator * Add Java wrappers for MolBundle and the MolEnumerator * cleanup some comment formatting
45 lines
1.3 KiB
OpenEdge ABL
45 lines
1.3 KiB
OpenEdge ABL
/*
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*
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* Copyright (c) 2020, Greg Landrum and T5 Informatics GmbH
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* All rights reserved.
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*
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* This file is part of the RDKit.
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* The contents are covered by the terms of the BSD license
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* which is included in the file license.txt, found at the root
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* of the RDKit source tree.
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*
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*/
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%{
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#include <GraphMol/MolEnumerator/MolEnumerator.h>
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%}
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#if 0
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%ignore RDKit::MolEnumerator::MolEnumeratorOp::operator();
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%ignore RDKit::MolEnumerator::MolEnumeratorOp::copy;
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%ignore RDKit::MolEnumerator::PositionVariationOp::operator();
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%ignore RDKit::MolEnumerator::PositionVariationOp::copy;
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%ignore RDKit::MolEnumerator::LinkNodeOp::operator();
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%ignore RDKit::MolEnumerator::LinkNodeOp::copy;
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#endif
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%ignore RDKit::MolEnumerator::MolEnumeratorOp;
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%ignore RDKit::MolEnumerator::PositionVariationOp;
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%ignore RDKit::MolEnumerator::LinkNodeOp;
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%inline %{
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RDKit::MolEnumerator::MolEnumeratorParams getLinkNodeParams(){
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RDKit::MolEnumerator::MolEnumeratorParams res;
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res.dp_operation.reset(new RDKit::MolEnumerator::LinkNodeOp());
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return res;
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}
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RDKit::MolEnumerator::MolEnumeratorParams getPositionVariationParams(){
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RDKit::MolEnumerator::MolEnumeratorParams res;
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res.dp_operation.reset(new RDKit::MolEnumerator::PositionVariationOp());
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return res;
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}
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%}
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%include<GraphMol/MolEnumerator/MolEnumerator.h>
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