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b417465e93
* Adds MolToCDXMLBlock to FileParsers * Simplified code, removed warning * Fix C# wrapper for MolToCDX * Add C# test, fix cscode in swig * Fix typo in tests * Set default format to CDXML for MolToCDXML Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Add CDXML writer smoke tests --------- Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
87 lines
2.8 KiB
C#
87 lines
2.8 KiB
C#
// Linux:
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// compile with
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// mcs -platform:x64 -r:../RDKit2DotNet.dll -out:MolToFromByteArray.exe MolToFromByteArray.cs
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// and run with
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// LD_LIBRARY_PATH=..:$RDBASE/lib:$LD_LIBRARY_PATH MONO_PATH=.. mono MolToFromByteArray.exe
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using System.IO;
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using System.Diagnostics;
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using GraphMolWrap;
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using Xunit;
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namespace RdkitTests
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{
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public class MolToFromByteArrayTest
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{
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[Fact]
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public void TestMolToFromByteArray()
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{
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string smi = "CN(C)c1ccc2c(=O)cc[nH]c2c1";
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string pklFileName = "quinolone.pkl";
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{
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ROMol mol = RWMol.MolFromSmiles(smi);
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byte[] pkl = mol.ToByteArray();
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File.WriteAllBytes(pklFileName, pkl);
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mol.Dispose();
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}
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{
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byte[] pkl = File.ReadAllBytes(pklFileName);
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ROMol mol = ROMol.FromByteArray(pkl);
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Assert.Equal(smi, mol.MolToSmiles());
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mol.Dispose();
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File.Delete(pklFileName);
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}
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}
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[Fact]
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public void TestPickleOptions()
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{
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string smi = "c1ccccc1[C@](F)(Cl)Br";
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ROMol mol = RWMol.MolFromSmiles(smi);
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mol.setProp("_MolFileChiralFlag", "1");
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{
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byte[] pkl = mol.ToByteArray();
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ROMol mol2 = ROMol.FromByteArray(pkl);
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Assert.False(mol2.hasProp("_MolFileChiralFlag"));
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}
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{
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byte[] pkl = mol.ToByteArray((int)PropertyPickleOptions.AllProps);
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ROMol mol2 = ROMol.FromByteArray(pkl);
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Assert.True(mol2.hasProp("_MolFileChiralFlag"));
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}
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{
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uint val = RDKFuncs.getDefaultPickleProperties();
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RDKFuncs.setDefaultPickleProperties((int)PropertyPickleOptions.AllProps);
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byte[] pkl = mol.ToByteArray();
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RDKFuncs.setDefaultPickleProperties(val);
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ROMol mol2 = ROMol.FromByteArray(pkl);
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Assert.True(mol2.hasProp("_MolFileChiralFlag"));
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}
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}
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[Fact]
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public void MolFromCDX() {
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var fileName =
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Path.Combine(Environment.GetEnvironmentVariable("RDBASE"),
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"Code", "GraphMol", "test_data", "CDX", "structure_1.cdx");
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byte[] pkl = File.ReadAllBytes(fileName);
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var mols = RWMol.MolsFromCDXMLByteArray(pkl);
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Assert.True(mols.Count >= 1);
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}
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[Fact]
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public void MolToCDX() {
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string smi = "c1ccccc1[C@](F)(Cl)Br";
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ROMol mol = RWMol.MolFromSmiles(smi);
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byte[] pkl = mol.MolToCDX();
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var mols = RWMol.MolsFromCDXMLByteArray(pkl);
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Assert.True(mol.MolToSmiles() == mols[0].MolToSmiles());
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string cdxml = mol.MolToCDXML();
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mols = RWMol.MolsFromCDXMLByteArray(pkl);
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Assert.True(mol.MolToSmiles() == mols[0].MolToSmiles());
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}
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}
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}
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