et>
Subject: Re: [Rdkit-discuss] UFF atom type errors
Yeah, those atom types that you are seeing are the names of the UFF atom types
that the RDKit assigns.
If an atom has a hybridization/charge-state that's not recognized, you'll get
those parameterization errors.
If you're aware of a be
EUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8
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> *De :* Bennion, Brian <benni...@llnl.gov>
> *Envoyé :* vendredi 6 octobre 2017 06:11
> *À :* RDKit Discuss (rdkit-discuss@lists.sourceforge.net)
> *Objet :* [Rdkit-discuss] UFF atom type errors
Envoyé : vendredi 6 octobre 2017 06:11
À : RDKit Discuss
(rdkit-discuss@lists.sourceforge.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 lo
h SA
RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8
De : Bennion, Brian <benni...@llnl.gov>
Envoyé : vendredi 6 octobre 2017 06:11
À : RDKit Discuss (rdkit-discuss@lists.sourceforge.net)
Objet : [Rdkit-discuss] UFF atom type errors
Hello,
As
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)
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