"babel" - FP2 Fingerprint Fragment Ends at Ring

Q

What hyppens if a ring is in the molecule FP2 fragement 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 orther 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":

FYIs-MacBook-Pro:cod herong$ 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":

FYIs-MacBook-Pro:cod herong$ 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":

FYIs-MacBook-Pro:cod herong$ 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

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2020-12-02, 186👍, 0💬