Re: [Rdkit-discuss] delete a substructure

Sounds like Daylight's "depictmatch", unfortunately no longer available on line -P. On Fri, Mar 10, 2017 at 1:28 PM, David Cosgrove wrote: > Hi, > In the RDKit source, under the 2d drawing code in the c++ part there's the > full source code for a QT program that

Re: [Rdkit-discuss] Van der Waals radius

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