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Shualdon / QupKake

BSD 3-Clause "New" or "Revised" License
12 stars 5 forks source link

Tautomers? #1

Open SSchott opened 5 months ago

SSchott commented 5 months ago

Hey, thanks for the code!

I have been giving this a try, and (tbh, without spending too much time into trying to figure it out), I have the following questions:

I get constantly the following message: Failed to patch pandas - unable to change molecule rendering Any idea?

Also, if I use the tautomer flag for a random example molecule I used, I get the same coordinates multiple times, with the same pKa values copied multiple times.

BTW, is there a "nice visualization tool" for the pKa sdfs?

Cheers,

Shualdon commented 4 months ago

Hey @SSchott

Not sure what this error means as I wasn't able to reproduce it. Can you share your steps? The code has been updated since your message, so this and the other problem with the multiple outputs should be fixed.

As for visualization - I am working on something and will add it in the near future.