public static List <int> FindTetrahedralChiralCenters(Molecule molecule)
{
List <int> chiralCenterIndices = new List <int>();
MoleculeSignature molSig = new MoleculeSignature(molecule);
List <string> signatureStrings = molSig.GetVertexSignatureStrings();
for (int i = 0; i < molecule.GetAtomCount(); i++)
{
int[] connected = molecule.GetConnected(i);
if (connected.Length < 4)
{
continue;
}
else
{
string s0 = signatureStrings[connected[0]];
string s1 = signatureStrings[connected[1]];
string s2 = signatureStrings[connected[2]];
string s3 = signatureStrings[connected[3]];
if (string.Equals(s0, s1, StringComparison.Ordinal) ||
string.Equals(s0, s2, StringComparison.Ordinal) ||
string.Equals(s0, s3, StringComparison.Ordinal) ||
string.Equals(s1, s2, StringComparison.Ordinal) ||
string.Equals(s1, s3, StringComparison.Ordinal) ||
string.Equals(s2, s3, StringComparison.Ordinal))
{
continue;
}
else
{
chiralCenterIndices.Add(i);
}
}
}
return(chiralCenterIndices);
}
