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f99155c325
* Dotnet core build and test for RDKit * Cmake dot net build and ctest working on windows * Remove old Linux mono build * Update to net8 and create RDK_BUILD_DOTNET_CSHARP_TESTS flag
120 lines
4.3 KiB
C#
120 lines
4.3 KiB
C#
using GraphMolWrap;
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using Xunit;
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namespace RdkitTests
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{
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public class RGroupDecompositionTest
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{
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[Fact]
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public void TestAllowTautomer()
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{
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var block = @"
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Mrv2008 08072313382D
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9 9 0 0 0 0 999 V2000
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5.9823 5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.9823 4.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2679 3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5534 4.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5534 5.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.2679 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2679 6.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.6968 3.8500 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
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5.2679 3.0250 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0 0 0 0
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2 3 1 0 0 0 0
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3 4 2 0 0 0 0
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4 5 1 0 0 0 0
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5 6 1 0 0 0 0
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6 7 2 0 0 0 0
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1 6 1 0 0 0 0
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2 8 1 0 0 0 0
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3 9 1 0 0 0 0
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M RGP 2 8 1 9 2
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M END";
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var core = RWMol.MolFromMolBlock(block);
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var rgdParameters = new RGroupDecompositionParameters
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{
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matchingStrategy = (uint)RGroupMatching.GreedyChunks,
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scoreMethod = (uint)RGroupScore.FingerprintVariance,
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onlyMatchAtRGroups = false,
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removeHydrogensPostMatch = true,
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removeAllHydrogenRGroups = true,
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allowMultipleRGroupsOnUnlabelled = true,
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doTautomers = true
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};
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var cores = new ROMol_Vect();
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cores.Add(core);
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var rgd = new RGroupDecomposition(cores, rgdParameters);
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var mol1 = RWMol.MolFromSmiles("Cc1cnc(O)cc1Cl");
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var mol2 = RWMol.MolFromSmiles("CC1=CNC(=O)C=C1F");
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Assert.Equal(0, rgd.add(mol1));
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Assert.Equal(1, rgd.add(mol2));
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Assert.True(rgd.process());
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var rows = rgd.getRGroupsAsRows();
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Assert.Equal(2, rows.Count);
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}
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[Fact]
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public void TestBreakOnStereoBond()
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{
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var block = @"ACS Document 1996
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ChemDraw10242316092D
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6 6 0 0 0 0 0 0 0 0999 V2000
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-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0
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2 3 1 0
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3 4 2 0
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4 5 1 0
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5 6 2 0
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6 1 1 0
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M END
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";
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var core = RWMol.MolFromMolBlock(block);
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var rgdParameters = new RGroupDecompositionParameters
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{
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matchingStrategy = (uint)RGroupMatching.GreedyChunks,
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scoreMethod = (uint)RGroupScore.FingerprintVariance,
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onlyMatchAtRGroups = false,
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removeHydrogensPostMatch = true,
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removeAllHydrogenRGroups = true,
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allowMultipleRGroupsOnUnlabelled = true,
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doTautomers = false,
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doEnumeration = false
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};
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var cores = new ROMol_Vect();
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cores.Add(core);
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var rgd = new RGroupDecomposition(cores, rgdParameters);
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var mol1 = RWMol.MolFromSmiles("C/C=C/C1=CC=CC=C1");
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Assert.Equal(0, rgd.add(mol1));
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Assert.True(rgd.process());
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var rows = rgd.getRGroupsAsRows();
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var columns = rgd.getRGroupsAsColumns();
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Assert.Equal(1, rows.Count);
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var r1 = rows[0]["R1"];
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var foundBond = false;
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for (var bondIdx = 0U; bondIdx < r1.getNumBonds(); bondIdx++)
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{
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var bond = r1.getBondWithIdx(bondIdx);
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if (bond.getStereo() > Bond.BondStereo.STEREOANY)
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{
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Assert.False(foundBond);
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foundBond = true;
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var stereoAtoms = bond.getStereoAtoms();
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Assert.Equal(2, stereoAtoms?.Count);
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}
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}
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Assert.True(foundBond);
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}
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}
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} |