Dear all, I want to ask a question about the path-based fingerprint FP2 in OpenBabel.
Provided that I have two structure datasets (e.g. DATASET-1 and DATASET-2), the two datasets have one common structure (e.g. molecule A) but the others are different. I create fingerprint FP2 on the two datasets respectively (e.g. named FP-SET-1 and FP-SET-2, respectively). What I want to ask is does the molecule A has the same fingerprint in FP-SET-1 and FP-SET-2 ? It seems the molecule A do have the same fingerprint in FP-SET-1 and FP-SET-2. But why ? According to the document, FP2 enumerates all the possible path in the structure dataset up to 7 atoms. So I think the enumerated paths (the amount and the order of enumerated paths) in the two datasets are different, and thus after the mapping with hash function the fingerprint of molecule A should be different in FP-SET-1 and FP-SET-2. Does my understanding above is right ? Or, is there some special methods which gaurantees the paths enumerated in molecule A are mapped to the constant position in the fingerprint when generating fingerprint from the two dataset ? Thank you for your time to reading this email ! Any information is appreciated. Kai Wang
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