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https://github.com/rdkit/rdkit.git
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22da97b836
* preliminary first pass at SRU enumeration * handle HH * working plus add a missing file... <doh!> * passes basic tests for enumeration of multiple non-overlapping SRUs * more SRU testing * explore combining the SRU enumeration with enumerate() * first step towards RepeatUnit in the python interface * first pass at directly connected SRUs * Fixes #4561 * make sure we don't try to enumeration SRU + LINKNODE update python docs * exception for ladders * get a bit smarter about rejecting linknode enumerations * turns out we actually *can* do ladders pretty easily * update java wrappers * make sure we can input from CXSMILES too * some cleanup/documentation * some refactoring * response to review
46 lines
1.4 KiB
OpenEdge ABL
46 lines
1.4 KiB
OpenEdge ABL
/*
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*
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* Copyright (c) 2020-2021, 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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%ignore RDKit::MolEnumerator::detail::idxPropName;
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%ignore RDKit::MolEnumerator::detail::preserveOrigIndices;
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%ignore RDKit::MolEnumerator::detail::removeOrigIndices;
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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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%ignore RDKit::MolEnumerator::RepeatUnitOp;
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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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RDKit::MolEnumerator::MolEnumeratorParams getRepeatUnitParams(){
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RDKit::MolEnumerator::MolEnumeratorParams res;
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res.dp_operation.reset(new RDKit::MolEnumerator::RepeatUnitOp());
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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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