Re: [Rdkit-discuss] Counting neighboring atoms including H (both implicit and explicit)

2013-06-19 Thread Syeda Sabrina
Thanks a lot! *Syeda Sabrina* *Graduate Assistant* *Department of Chemical Engineering, Penn State University* *University Park, PA* * * On Tue, Jun 18, 2013 at 11:29 AM, JP jeanpaul.ebe...@inhibox.com wrote: Can you post some of the molecules generating the precondition violation error?

[Rdkit-discuss] Could not embed molecule. (The Anthony Conundrum)

2013-06-19 Thread JP
Dearest RDKitters, I am trying to help a friend of mine, with an RDKit issue (using the latest RDKit) and I am surprised by some output we are getting. Perhaps someone here has an explanation. import rdkit from rdkit import Chem from rdkit.Chem import AllChem core =