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using GraphMolWrap;
using Xunit;
namespace RdkitTests
{
public class TestMolStandardize
{
[Fact]
public void TestNormalize()
{
var smiles = "C[S+2]([O-])([O-])C([O-])C(=O)O";
var mol = RWMol.MolFromSmiles(smiles);
var normalizedMol = RDKFuncs.normalize(mol);
Assert.Equal("CS(=O)(=O)C([O-])C(=O)O", normalizedMol.MolToSmiles());
Assert.Equal(smiles, mol.MolToSmiles());
RDKFuncs.normalizeInPlace(mol);
Assert.Equal("CS(=O)(=O)C([O-])C(=O)O", mol.MolToSmiles());
}
[Fact]
public void TestCleanup()
{
var smiles = "O=C(O)[C@]([O-])(O)Cl";
var mol = RWMol.MolFromSmiles(smiles);
var cleanedMol = RDKFuncs.cleanup(mol);
Assert.Equal("O=C([O-])C(O)(O)Cl", cleanedMol.MolToSmiles());
Assert.Equal(smiles, mol.MolToSmiles());
RDKFuncs.cleanupInPlace(mol);
Assert.Equal("O=C([O-])C(O)(O)Cl", mol.MolToSmiles());
}
[Fact]
public void TestCanonicalTautomer()
{
var smiles = "CP(C)O";
var mol = RWMol.MolFromSmiles(smiles);
var tautomer = RDKFuncs.canonicalTautomer(mol);
Assert.Equal("C[PH](C)=O", tautomer.MolToSmiles());
Assert.Equal(smiles, mol.MolToSmiles());
RDKFuncs.canonicalTautomerInPlace(mol);
Assert.Equal("C[PH](C)=O", mol.MolToSmiles());
}
}
}
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