Dear Bruce, How about to use the defined core which has your desired torsions? Here are examples to generate restricted conformers with user defined cores. https://www.discngine.com/blog/2019/6/6/tethered-minimization-of-small-molecules-with-rdkit-towards-tethered-docking-on-proteins-with-rdock http://rdkit.blogspot.com/2019/01/more-on-constrained-embedding.html Thanks,
Taka 2020年4月26日(日) 1:11 Bruce Milne <bfmi...@gmail.com>: > 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 > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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