Re: [Rdkit-discuss] MMFF Problem

2013-10-08 Thread Paolo Tosco
Hi Nick, would you mind sending me the SD file which is triggering the infinite loop? Then I'll come back to you as soon as I find out something. Best, p. On 10/08/2013 11:36 AM, Nicholas Firth wrote:

Re: [Rdkit-discuss] MMFF Problem

2013-10-08 Thread sereina riniker
By the way, UFF also hangs if too many hydrogens with zero coordinates are present, so it seems to be a general problem. This will be fixed at some point. Best, Sereina 2013/10/8 Nicholas Firth nicholas.fi...@icr.ac.uk Hi, Thanks Sereina, that's exactly what I'm after! I thought there must