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52 lines
2.1 KiB
C++
52 lines
2.1 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",
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select_overload<std::string() const>(&JSMol::get_svg))
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.function("get_svg",
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select_overload<std::string(unsigned int, unsigned int) const>(
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&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_substruct_matches", &JSMol::get_substruct_matches)
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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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// functionality primarily useful in ketcher
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.function("get_stereo_tags", &JSMol::get_stereo_tags)
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.function("get_aromatic_form", &JSMol::get_aromatic_form)
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.function("get_kekule_form", &JSMol::get_kekule_form)
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.function("get_new_coords",
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select_overload<std::string() const>(&JSMol::get_new_coords))
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.function("get_new_coords", select_overload<std::string(bool) const>(
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&JSMol::get_new_coords))
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.function("add_hs", &JSMol::add_hs)
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.function("remove_hs", &JSMol::remove_hs);
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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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} |