Hi gyro,
if I understand you correctly, you would like to generate a
"fingerprint" completely independent of a molecule (i.e., "out of thin
air") and then find out how a corresponding molecule would have to look
like?
If you are really only interested in a specific bit, I would probably
screen a large collection of compounds until I find one which happens to
have this bit set and extract the information from that structure.
If you are interested in constructing a molecule for a fingerprint, you
may want to take a look at
https://pubs.rsc.org/en/content/articlelanding/2020/sc/d0sc03115a#
https://www.youtube.com/watch?v=m9F88FqCaKY&list=PLugOo5eIVY3HW8kJYnoBNyJvg8P6qtl44&index=4
Hope this helps,
Nils
Am 15.07.2021 um 16:01 schrieb gyro funch:
Hi,
I am a relatively new user of rdkit and have what may be an unusual
question.
I have read the section of the manual "Explaining bits from Morgan
Fingerprints" and have seen that information contained in the bitInfo
map of GetMorganFingerprintAsBitVect can be used to help interpret the
meaning of each bit.
This may reflect my naivete, but...
If one were to create a synthetic fingerprint (a bit array of the
appropriate size), is there any way to get this same bitInfo information?
Thank you.
King regards,
gyro
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
