Re: [Rdkit-discuss] SMARTS for Joback and Reid method

Dear Emanuel, Thank you for pointing at SMARTSviewer; it is a good place to check our codes. Cheers, Chenyang On Thu, Nov 9, 2017 at 4:44 AM, Emanuel Ehmki wrote: > Dear Chenyang, > > at http://smartsview.zbh.uni-hamburg.de/ you will find a useful tool to > visualize

Re: [Rdkit-discuss] SMARTS for Joback and Reid method

Dear Chenyang, at http://smartsview.zbh.uni-hamburg.de/ you will find a useful tool to visualize your Smarts pattern and also get them checked for correctness. Best, Emanuel Jason Biggs schrieb am Do., 9. Nov. 2017 um 00:51 Uhr: > Chenyang, > I haven't looked at your

Re: [Rdkit-discuss] SMARTS for Joback and Reid method

Chenyang, I haven't looked at your smarts strings yet, but I do have this list of SMARTS strings for the joback method I compiled myself (for use here: https://www.wolframalpha.com/input/?i=2,3-methano-5,6-dichloroindene=3 ). Perhaps this can be of use. If you spot any mistakes, please let me