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// Linux:
// compile with
// mcs -platform:x64 -r:../RDKit2DotNet.dll -out:MolToFromByteArray.exe MolToFromByteArray.cs
// and run with
// LD_LIBRARY_PATH=..:$RDBASE/lib:$LD_LIBRARY_PATH MONO_PATH=.. mono MolToFromByteArray.exe
using System.IO;
using System.Diagnostics;
using GraphMolWrap;
using Xunit;
namespace RdkitTests
{
public class MolToFromByteArrayTest
{
[Fact]
public void TestMolToFromByteArray()
{
string smi = "CN(C)c1ccc2c(=O)cc[nH]c2c1";
string pklFileName = "quinolone.pkl";
{
ROMol mol = RWMol.MolFromSmiles(smi);
byte[] pkl = mol.ToByteArray();
File.WriteAllBytes(pklFileName, pkl);
mol.Dispose();
}
{
byte[] pkl = File.ReadAllBytes(pklFileName);
ROMol mol = ROMol.FromByteArray(pkl);
Assert.Equal(smi, mol.MolToSmiles());
mol.Dispose();
File.Delete(pklFileName);
}
}
[Fact]
public void TestPickleOptions()
{
string smi = "c1ccccc1[C@](F)(Cl)Br";
ROMol mol = RWMol.MolFromSmiles(smi);
mol.setProp("_MolFileChiralFlag", "1");
{
byte[] pkl = mol.ToByteArray();
ROMol mol2 = ROMol.FromByteArray(pkl);
Assert.False(mol2.hasProp("_MolFileChiralFlag"));
}
{
byte[] pkl = mol.ToByteArray((int)PropertyPickleOptions.AllProps);
ROMol mol2 = ROMol.FromByteArray(pkl);
Assert.True(mol2.hasProp("_MolFileChiralFlag"));
}
{
uint val = RDKFuncs.getDefaultPickleProperties();
RDKFuncs.setDefaultPickleProperties((int)PropertyPickleOptions.AllProps);
byte[] pkl = mol.ToByteArray();
RDKFuncs.setDefaultPickleProperties(val);
ROMol mol2 = ROMol.FromByteArray(pkl);
Assert.True(mol2.hasProp("_MolFileChiralFlag"));
}
}
[Fact]
public void MolFromCDX() {
var fileName =
Path.Combine(Environment.GetEnvironmentVariable("RDBASE"),
"Code", "GraphMol", "test_data", "CDX", "structure_1.cdx");
byte[] pkl = File.ReadAllBytes(fileName);
var mols = RWMol.MolsFromCDXMLByteArray(pkl);
Assert.True(mols.Count >= 1);
}
}
}
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