I followed up with AWS on this, and they they stated:
For the extension to be available we need to test it and white-list the
extension. I have put in a feature request for the module to added in the
future. Please note that this may take some time and there is no definite
deadline at this
RDKitters,
I have a partial RDKit / partial Methodology question. I hope this email
isn't much of the how long is a piece of string nature.
I have a set of molecules (~30,000) which I would like to get a structural
diversity index for. So I thought easy - generate some fingerprint I
fancy
ECFP, like all fingerprints are notoriously sensitive to trivial
structural changes so your example is no surprise (the extra carbonyl
group also affects aromaticity depending on your view of aromaticity).
But I don't think there is anything simple and fast that's better.
Maybe a clustering
Hi JP.
On Mon, May 25, 2015 at 4:10 PM, JP jeanpaul.ebe...@inhibox.com wrote:
I have a set of molecules (~30,000) which I would like to get a structural
diversity index for. So I thought easy - generate some fingerprint I
fancy (ECFP-like, rad 2), take a threshold I fancy (0.7), select a
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