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f3587ea4d0
* backup * backup * backup * getting close to v0.1 * switch to using node indices * add pruning and flattening * support multiple mols * example notebook * backup * initial commit Just includes the basic API and flatten * add the pruning step * add removeAttachmentPoints() * add makeScaffoldGeneric() * improve compilation speed by adding catch_main.cpp * add getMolFragments() * doc cleanup * actually add the network building code * first pass at python wrapper * allow edges to be nicely converted to strings * get node counts working * backup python notebook * switch example notebook to use wrapped C++ code * add BRICS fragmentation option * fix a bug with removing attachment points to aromatic heteroatoms * add provisional attachment point merger to notebook * fix a bug with includeScaffoldsWithAttachments=false * backup of efforts to get this working on windows * backup of efforts to get this working on windows * does not work. backup * Fix a substructure crash on Windows * re-enable tests * adjust to the new BRICS form * in-code documentation * more doc updates * reformat * change the string output format for edges * remove old python implementation * remove obsolete test * include a generic scaffold for the pruned structure too * default to keepOnlyFirstFragment=false with BRICS params * bug in removal of attachment points from generic scaffolds * more testing * support working from std::shared_ptr as well as boost::shared_ptr * more testing * disable debug printing * use memo-ization in getMolFragments() to avoid duplicate work * add SWIG wrapper and basic testing * add define for RDK_USE_BOOST_SERIALIZATION * add serialization at the C++ level * add a string ctor for a scaffold networks * add pickle support on the python side * formatting * remove old notebook * move the fantastically useful iterable_convertor to RDBoost/Wrap.h * expose parameter constructor with std::vector<std::string> * add scaffoldnetwork to documentation
24 lines
757 B
OpenEdge ABL
24 lines
757 B
OpenEdge ABL
/*
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*
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* Copyright (c) 2019, 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/ScaffoldNetwork/ScaffoldNetwork.h>
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typedef std::vector<std::string> STR_VECT;
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typedef std::vector<unsigned> UINT_VECT;
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%}
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%template(ROMol_Vect) std::vector<boost::shared_ptr<RDKit::ROMol>>;
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%template(NetworkEdge_Vect) std::vector<RDKit::ScaffoldNetwork::NetworkEdge>;
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%include <GraphMol/ScaffoldNetwork/ScaffoldNetwork.h>
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%template(createScaffoldNetwork) RDKit::ScaffoldNetwork::createScaffoldNetwork<std::vector<boost::shared_ptr<RDKit::ROMol>>>;
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