I gave a try at reproducing the protocol described in:

  author    = {Jean{-}Paul Ebejer and Garrett M. Morris and
               Charlotte M. Deane},
  title     = {Freely Available Conformer Generation Methods:
               How Good Are They?},
  journal   = {Journal of Chemical Information and Modeling},
  volume    = {52},
  number    = {5},
  pages     = {1146--1158},
  year      = {2012},
  url       = {https://doi.org/10.1021/ci2004658},
  doi       = {10.1021/ci2004658},

The resulting script is there:


I hope I could reproduce their protocol exactly.
Sorry, my python is so rusty these days.

Comments and contributions are welcome.

Even auditing the code for correctness is welcome since it is
doing some scientific computation.

It is a little bit too slow to my taste.

You can use it like this to get a max of 10 conformers
per molecule in your input.smi file:

./smi2sdf.py 10 input.smi output.sdf

Best regards,

Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
Rdkit-discuss mailing list

Reply via email to