Hello all,
I'd like to compute Tanimoto similarity of two ligands using Java library.
There is an example of how to do it in Python, and alsoI found this thread
(https://sourceforge.net/p/openbabel/mailman/message/28660809/) but I got
confused about the part we use vectorUnsignedInt().
I'd be really grateful if you help me through this.
My java implementation looks like this:
String smiles1 = lg1.lSMILES; String smiles2 =
lg2.lSMILES; OBConversion conv = new OBConversion();
OBMol mol = new OBMol(); OBMol mol2 = new OBMol();
conv.SetInFormat("smi"); conv.ReadString(mol, smiles1);
conv.ReadString(mol2, smiles2);
OBFingerprint fprinter =
OBFingerprint.FindFingerprint("FP2"); OBVectorData fp =
vectorUnsignedInt(); // ??? this is the part I could not integrate from python
OBVectorData fp2 = vectorUnsignedInt(); // ??? it gives an
error saying vectorUnsignedInt() is undefined
fprinter.GetFingerprint(mol, fp);
fprinter.GetFingerprint(mol2, fp2); double sim =
OBFingerprint.Tanimoto(fp, fp2);
Thanks in advance!
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