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101 lines
4.1 KiB
C++
101 lines
4.1 KiB
C++
//
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// Copyright (c) 2025 Glysade Inc and other RDkit contributors
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// All rights reserved.
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//
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// Redistribution and use in source and binary forms, with or without
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// modification, are permitted provided that the following conditions are
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// met:
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//
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// * Redistributions of source code must retain the above copyright
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// notice, this list of conditions and the following disclaimer.
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// * Redistributions in binary form must reproduce the above
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// copyright notice, this list of conditions and the following
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// disclaimer in the documentation and/or other materials provided
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// with the distribution.
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// * Neither the name of Novartis Institutes for BioMedical Research Inc.
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// nor the names of its contributors may be used to endorse or promote
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// products derived from this software without specific prior written
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// permission.
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//
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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//
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#include "chemdraw.h"
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#include <catch2/catch_all.hpp>
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#include "RDGeneral/test.h"
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#include <RDGeneral/Invariant.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/FileParsers/FileParsers.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmartsWrite.h>
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#include <RDGeneral/FileParseException.h>
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#include <boost/algorithm/string.hpp>
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#include <RDGeneral/BadFileException.h>
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#include <GraphMol/SmilesParse/CanonicalizeStereoGroups.h>
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using namespace RDKit;
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using namespace RDKit::v2;
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TEST_CASE("Round TRIP") {
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std::string path =
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std::string(getenv("RDBASE")) + "/Code/GraphMol/test_data/";
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std::string code_path = std::string(getenv("RDBASE"));
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// Eventually this catch test is to see if round tripping mol 3d -> chemdraw
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// returns
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// reasonable coords, however chemdraw seems to forget about the original
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// scale
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// and converts to pixel drawing coords, so this test is kind of meaningless
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SECTION("3D structs") {
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auto fname =
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code_path + "/Code/GraphMol/FileParsers/test_data/Issue3514824.mol";
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auto mol = MolFileToMol(fname);
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REQUIRE(mol);
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auto &conf = mol->getConformer(0);
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for (auto bond : mol->bonds()) {
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auto p1 = conf.getAtomPos(bond->getBeginAtomIdx());
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auto p2 = conf.getAtomPos(bond->getEndAtomIdx());
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auto length = (p1 - p2).length();
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std::cerr << bond->getIdx() << " : " << length << std::endl;
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;
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}
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std::cerr << "----------" << std::endl;
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{
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auto fname2 =
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code_path + "/Code/GraphMol/FileParsers/test_data/Issue3514824.cdxml";
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auto mols = MolsFromChemDrawFile(fname2);
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auto &conf2 = mols[0]->getConformer(0);
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for (auto bond : mols[0]->bonds()) {
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auto p1 = conf2.getAtomPos(bond->getBeginAtomIdx());
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auto p2 = conf2.getAtomPos(bond->getEndAtomIdx());
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auto length = (p1 - p2).length();
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std::cerr << bond->getIdx() << " : " << length << std::endl;
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}
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}
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std::cerr << "----------" << std::endl;
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{
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auto cdx = MolToChemDrawBlock(*mol);
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auto mols = MolsFromChemDrawBlock(cdx);
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auto &conf2 = mols[0]->getConformer(0);
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for (auto bond : mols[0]->bonds()) {
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auto p1 = conf2.getAtomPos(bond->getBeginAtomIdx());
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auto p2 = conf2.getAtomPos(bond->getEndAtomIdx());
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auto length = (p1 - p2).length();
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std::cerr << bond->getIdx() << " : " << length << std::endl;
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}
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}
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delete mol;
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}
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}
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