Hi There,
I exploite as much as possible Openbabel to create a screening library.
My current issues are
-Tautomer and Stereoisomer Enumeration
-I can only output the "best" conformer" not multiple conformers per molecule
(option —write conformers does not seem to work)
Help with any of these issues would be really appreciated
Thank you in advance,
Cheers
F
--
Dr Fabio Broccatelli
Postdoctoral Fellow, In Silico Medicinal Chemistry
Cancer Research UK Cancer Therapeutics Unit
Division of Cancer Therapeutics
The Institute of Cancer Research
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Email: fabio.broccate...@icr.ac.uk
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