3 ms·
I've been reading your post and looking at the 54 bit fingerprint you mentioned. I was wondering if you could help clear up any confusion on my end; I am not s
by rtvp- 2y ago
I've been reading your post and looking at the 54 bit fingerprint you mentioned.
I was wondering if you could help clear up any confusion on my end; I am not sure if I am implementing and applying it correctly.
Regarding the 54 bit fingerprint, if I do a substructure match between a target molecule and the query molecule: "O", and I find there are 3 matches,
then if the list of the patterns were:
"0 2 times O largest 55458"
and then later
"16 3 times O largest 653"
"17 1 times O largest 466"
does that mean I should set bit 0, 16, and 17 to 1?
If I've understood correctly up to this point, I would have some additional questions, but if I am totally off, my additional questions would not make sense.
Edit: I had a mistake in my logic with the second question. Removed it