Dear Colin,
Advertising
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&D 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 <bournez.co...@gmail.com>
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
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
