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d2d87909de
* support read-only access to cstates from python * expose GetBrackets * expose getAttachPoints too remove vestigial SubstanceGroupCState_VECT * backup * backup * basics working * backup * add label_mol_abbreviations * fix a bug in the chirality handling * add linkers, needs more testing * add another peptide test * sanitize results by default * just need rings * getting started with the C++ form of abbreviations * a bit of error handling * add findApplicableMatches * actually apply the abbreviations * make the getDefault functions more efficient * add labeling (creating s groups) * docs * basic python wrappers (maybe this is enough?) * add _displayLabel and _displayLabelW support to MolDraw2D update the docs for that * use displayLabel props * add more default abbrevs * change default linker defns add parseLinkers convenience function * make sure attachment point atoms aren't aromatic * change the color of dummies to be darker gray * remove python implementation * support abbreviations in the java wrappers * add abbreviations to the csharp wrappers * add abbreviations to the js wrappers * add molParity to the list of atom props not written to CXSMILES * support condensing SUP substance groups * add that to the python wrappers * Update testAbbreviations.py * clear ring info if we added it * document that the molecules with abbreviations removed have not been sanitized
20 lines
578 B
OpenEdge ABL
20 lines
578 B
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/Abbreviations/Abbreviations.h>
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%}
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%template(AbbreviationDefinition_Vect) std::vector<RDKit::Abbreviations::AbbreviationDefinition>;
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%template(AbbreviationMatch_Vect) std::vector<RDKit::Abbreviations::AbbreviationMatch>;
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%include <GraphMol/Abbreviations/Abbreviations.h>
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