Hi all,
I am trying to calculate Morgan Fingerprints for approximately 100.000
Molecules. I do not want to use the folded FPs. I want to use the counts
for the bits which are on and afterwards drop all the infrequent
features. So I would ultimately need a dataframe with the counts for
each
May 18, 2018 at 9:41 AM Jennifer Hemmerich
<jennyhemmeric...@gmail.com <mailto:jennyhemmeric...@gmail.com>> wrote:
Hi all,
I am trying to calculate Morgan Fingerprints for approximately
100.000 Molecules. I do not want to use the folded FPs. I want to
use the counts for
Hi all,
I was trying to calculate a Similarity Matrix with Morgan Fingerprints
and TanimotoSimilarity.
If I use DataStructs.TanimotoSimilarity(fp,fp) I get a Simlarity of 1,
which I would expect. If I do the same with the
DataStructs.BulkTanimotoSimilarity(fps[i], fps[i]) i get a Similarity
Dear Alexis,
if you calculate the Standard Inchi it is invariant to tautomers (see
here: https://www.inchi-trust.org/technical-faq-2/#6.1). Therefore the
information which tautomer was converted is lost due to the Inchi
conversion. If you want to keep the tautomer information you need to use
Hi Ansgar,
that might be a trivial solution but have you already considered using
the Inchi? It is supposed to be invariant to (most) forms of tautomers
(https://www.inchi-trust.org/technical-faq-2/#6). Therefore tautomers
should have the same InChI Code/Key.
Afterwards you would probably
Hi Chris,
I remember that a colleague of mine once used images of the molecules
for that. However he did it in R and so far I also have not really
succeeded to redo this as his code is not available anymore (but did
also not try too hard).
If images are an option you can look here, it
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