Hi, Is it possible to add torsional restraints whilst using AllChem.EmbedMultipleConfs() to generate conformers? I did look at this some time back but ended up moving on to another project and never found out if it could be done. I asked a similar thing in this group at the time (about avoiding the generation of cis-peptide bonds) but I don't think it got an answer.
I suspect that it may not be possible with AllChem.EmbedMultipleConfs() but if anyone knows of an alternative for generating partially constrained structures it would be good to know. Cheers, Bruce -- Prof. Dr. Bruce F. Milne CFisUC Department of Physics University of Coimbra Rua Larga 3004 - 516 Coimbra Portugal https://orcid.org/0000-0002-5522-4808 https://publons.com/researcher/2905148/bruce-milne/ https://www.linkedin.com/in/brucemilne A/h = S/k
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