mirror of
https://github.com/rdkit/rdkit.git
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ca206fcce6
* not really working from cmake, but can be compiled by hand * now a cmake build works * add a bunch of new stuff * lots of changes * demo * substructure highlighting (crude) and descriptors * include amw * update * cleanup * add first fingerprint * add tests * add fp * make the new stuff optional * add Dockerfile * add a readme * switch to using JSON for complex return values
35 lines
1.3 KiB
C++
35 lines
1.3 KiB
C++
//
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//
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// Copyright (C) 2019 Greg Landrum
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//
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// @@ All Rights Reserved @@
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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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#include <emscripten/bind.h>
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#include "minilib.h"
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using namespace emscripten;
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EMSCRIPTEN_BINDINGS(RDKit_minimal) {
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class_<JSMol>("Mol")
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.function("is_valid", &JSMol::is_valid)
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.function("get_smiles", &JSMol::get_smiles)
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.function("get_molblock", &JSMol::get_molblock)
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.function("get_inchi", &JSMol::get_inchi)
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.function("get_svg", &JSMol::get_svg)
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.function("get_svg_with_highlights", &JSMol::get_svg_with_highlights)
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.function("get_substruct_match", &JSMol::get_substruct_match)
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.function("get_descriptors", &JSMol::get_descriptors)
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.function("get_morgan_fp",
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select_overload<std::string() const>(&JSMol::get_morgan_fp))
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.function("get_morgan_fp",
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select_overload<std::string(unsigned int, unsigned int) const>(
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&JSMol::get_morgan_fp));
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function("version", &version);
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function("get_inchikey_for_inchi", &get_inchikey_for_inchi);
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function("get_mol", &get_mol, allow_raw_pointers());
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function("get_qmol", &get_qmol, allow_raw_pointers());
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} |