Re: [Rdkit-discuss] UFF atom type errors

2017-10-09 Thread Bennion, Brian
together. Brian From: Greg Landrum [mailto:greg.land...@gmail.com] Sent: Friday, October 06, 2017 10:27 PM To: Bennion, Brian Cc: Guillaume GODIN ; RDKit Discuss (rdkit-discuss@lists.sourceforge.net) Subject: Re: [Rdkit-discuss] UFF atom type errors Yeah, those atom types that you are seeing are

Re: [Rdkit-discuss] UFF atom type errors

2017-10-06 Thread Greg Landrum
> > DIRECT LINE +41 (0)22 780 3645 <+41%2022%20780%2036%2045> > > MOBILE +41 (0)79 536 1039 <+41%2079%20536%2010%2039> > > Firmenich SA > > RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8 > > >

Re: [Rdkit-discuss] UFF atom type errors

2017-10-06 Thread Bennion, Brian
e.net<mailto:rdkit-discuss@lists.sourceforge.net>) Objet : [Rdkit-discuss] UFF atom type errors Hello, As part of my workflow, I am attempting to generate a starting 3D structure from a 2D representation loaded from an sdf file. On certain structures I receive the following UFF errors

Re: [Rdkit-discuss] UFF atom type errors

2017-10-05 Thread Guillaume GODIN
enich SA RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8 De : Bennion, Brian Envoyé : vendredi 6 octobre 2017 06:11 À : RDKit Discuss (rdkit-discuss@lists.sourceforge.net) Objet : [Rdkit-discuss] UFF atom type errors Hello, As part of my workfl

[Rdkit-discuss] UFF atom type errors

2017-10-05 Thread Bennion, Brian
Hello, As part of my workflow, I am attempting to generate a starting 3D structure from a 2D representation loaded from an sdf file. On certain structures I receive the following UFF errors when attempting to minimize the structure. [20:50:43] UFFTYPER: Unrecognized atom type: He1 (0) [20:50:43]