Re: [Rdkit-discuss] Van der Waals radius

[Bournez Colin]

Thanks for this answer, is there a reference for this Periodic Table File?

Best regards,

Colin Bournez

On Fri, Mar 10, 2017 at 7:17 PM, Guillaume GODIN <
guillaume.go...@firmenich.com> wrote:

> Dear Colin,
>
>
> Those values are not calculated, they come from a dictionary (the
> PeriodicalTable file).
>
>
> Best regards,​
>
> *Dr. Guillaume GODIN*
> Principal Scientist
> Chemoinformatic & Datamining
> Innovation
> CORPORATE R DIVISION
> 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
>
> --
> *De :* Bournez Colin 
> *Envoyé :* vendredi 10 mars 2017 16:51
> *À :* rdkit-discuss@lists.sourceforge.net
> *Objet :* [Rdkit-discuss] Van der Waals radius
>
> Dear all,
>
> Is it possible to know how the vdw radii are calculated with the
> function Chem.GetPeriodicTable().GetRvdw ?
>
> Colin Bournez
>
> **
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Re: [Rdkit-discuss] Van der Waals radius

[Guillaume GODIN]

Dear Colin,


Those values are not calculated, they come from a dictionary (the 
PeriodicalTable file).


Best regards,?

Dr. Guillaume GODIN
Principal Scientist
Chemoinformatic & Datamining
Innovation
CORPORATE R DIVISION
DIRECT LINE +41 (0)22 780 3645
MOBILE  +41 (0)79 536 1039
Firmenich SA
RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8


De : Bournez Colin 
Envoyé : vendredi 10 mars 2017 16:51
À : rdkit-discuss@lists.sourceforge.net
Objet : [Rdkit-discuss] Van der Waals radius

Dear all,

Is it possible to know how the vdw radii are calculated with the function 
Chem.GetPeriodicTable().GetRvdw ?

Colin Bournez
**  
DISCLAIMER  
This email and any files transmitted with it, including replies and forwarded 
copies (which may contain alterations) subsequently transmitted from Firmenich, 
are confidential and solely for the use of the intended recipient. The contents 
do not represent the opinion of Firmenich except to the extent that it relates 
to their official business.  
**--
Announcing the Oxford Dictionaries API! The API offers world-renowned
dictionary content that is easy and intuitive to access. Sign up for an
account today to start using our lexical data to power your apps and
projects. Get started today and enter our developer competition.
http://sdm.link/oxford___
Rdkit-discuss mailing list
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