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55fb9034a6
* add SKIP_IF_ALL_MATCH argument to FragmentRemover
Refactor FragmentRemover::remove() to make it more efficient
* implement and test SKIP_IF_ALL_MATCH
* expose the extra option to Python
* add info to logger
63 lines
2.0 KiB
C++
63 lines
2.0 KiB
C++
//
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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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#define CATCH_CONFIG_MAIN // This tells Catch to provide a main() - only do
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// this in one cpp file
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#include "catch.hpp"
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#include <GraphMol/MolStandardize/FragmentCatalog/FragmentCatalogParams.h>
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#include <GraphMol/MolStandardize/FragmentCatalog/FragmentCatalogUtils.h>
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#include <GraphMol/MolStandardize/Fragment.h>
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#include <RDGeneral/Invariant.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/ROMol.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include <GraphMol/FileParsers/FileParsers.h>
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#include <RDGeneral/FileParseException.h>
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#include <GraphMol/FileParsers/MolSupplier.h>
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#include <GraphMol/MolStandardize/MolStandardize.h>
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#include <iostream>
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#include <fstream>
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using namespace RDKit;
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TEST_CASE("SKIP_IF_ALL_MATCH") {
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auto m = "[Na+].[Cl-]"_smiles;
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REQUIRE(m);
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SECTION("default") {
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MolStandardize::FragmentRemover fragRemover;
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std::unique_ptr<ROMol> outm(fragRemover.remove(*m));
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REQUIRE(outm);
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CHECK(MolToSmiles(*outm) == "[Na+]");
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}
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SECTION("don't remove all") {
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MolStandardize::FragmentRemover fragRemover("", true, true);
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std::unique_ptr<ROMol> outm(fragRemover.remove(*m));
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REQUIRE(outm);
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CHECK(MolToSmiles(*outm) == "[Cl-].[Na+]");
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}
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SECTION("feel free to remove everything") {
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MolStandardize::FragmentRemover fragRemover("", false, false);
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std::unique_ptr<ROMol> outm(fragRemover.remove(*m));
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REQUIRE(outm);
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CHECK(outm->getNumAtoms() == 0);
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}
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SECTION("don't remove all 2") {
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MolStandardize::FragmentRemover fragRemover("", true, true);
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auto m = "[Na+].[Cl-].[Na+].[Cl-]"_smiles;
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REQUIRE(m);
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std::unique_ptr<ROMol> outm(fragRemover.remove(*m));
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REQUIRE(outm);
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CHECK(MolToSmiles(*outm) == "[Cl-].[Cl-].[Na+].[Na+]");
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}
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}
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