"babel" - FP2 Fingerprint Fragment Ends at Ring
Q
What happens if a ring is in the molecule FP2 fragment path?
✍: FYIcenter.com
A
In the Open Babel FP2 fingerprint algorithm,
if a ring is in the fragment path, the path will end when the atom meets
the same atom again in the path.
In other words, the same atom in a ring should not appear twice in
the same fragment path.
Here are some examples of molecule fingerprint fragments with rings.
Fingerprint fragments of "Cc1ccccc1":
fyicenter$ obabel -:Cc1ccccc1 -o fpt -xs > 0 6 1 6 <670> 0 6 5 6 <81> 0 6 5 6 1 6 <473> 0 6 5 6 5 6 <905> 0 6 5 6 5 6 1 6 <936> 0 6 5 6 5 6 5 6 <347> 0 6 5 6 5 6 5 6 1 6 <278> 0 6 5 6 5 6 5 6 5 6 <710> 0 6 5 6 5 6 5 6 5 6 1 6 <223> 0 6 5 6 5 6 5 6 5 6 5 6 <655> 0 6 5 6 5 6 5 6 5 6 5 6 1 6 <912> 5 6 5 6 5 6 5 6 5 6 5 6 <715>
Fingerprint fragments of "NC1C(O)C1F":
fyicenter$ obabel "-:NC1C(O)C1F" -o fpt -xs > 0 6 1 6 <670> 0 6 1 6 1 6 <260> 0 7 1 6 <82> 0 7 1 6 1 6 <906> 0 7 1 6 1 6 1 6 <348> 0 8 1 6 <515> 0 8 1 6 1 6 <531> 0 8 1 6 1 6 1 6 <312> 0 8 1 6 1 6 1 6 1 7 <439> 0 8 1 6 1 6 1 7 <313> 0 9 <9> 0 9 1 6 <948> 0 9 1 6 1 6 <156> 0 9 1 6 1 6 1 6 <276> 0 9 1 6 1 6 1 6 1 7 <166> 0 9 1 6 1 6 1 6 1 8 <167> 0 9 1 6 1 6 1 7 <277> 0 9 1 6 1 6 1 8 <278> 1 6 1 6 1 6 <600>
Fingerprint fragments of "Cc1ccccc1":
fyicenter$ obabel -:C1CC1C2CC2 -o fpt -xs > 0 6 1 6 <670> 0 6 1 6 1 6 <260> 0 6 1 6 1 6 1 6 <384> 0 6 1 6 1 6 1 6 1 6 <984> 0 6 1 6 1 6 1 6 1 6 1 6 <429> 1 6 1 6 1 6 <600>
⇒ "babel -H fpt" - Fingerprint Help Information
⇐ "babel" - FP2 Exhaustive Fingerprint Fragments
2020-12-02, 670🔥, 0💬
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