subject:"Re\: \[Rdkit\-discuss\] Van der Waals radius"

Re: [Rdkit-discuss] Van der Waals radius

2017-03-13 Thread 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 >

Re: [Rdkit-discuss] Van der Waals radius

2017-03-10 Thread 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