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
>
> 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
>
>
>
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
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
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]
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