Hi, Greg, Thanks. I try to test a front-end chemistry software. That is why I want a large number of mol files. When you said CheMBL and PubChem, do I need to write a scrapper to get mol files from CheMBL?
Thanks, Tom On Thu, Feb 28, 2019 at 4:19 AM Greg Landrum <greg.land...@gmail.com> wrote: > > The RDKit tests that are part of the repo are more targeted than that; > instead of a large collection of files, we tend to have individual files that > target specific bits of functionality. > > In general: Large collections of mol files are very easy to find (ChEMBL, > PubChem, etc.), I think RXNs are harder. > > What are you looking to be able to do? > > -greg > > > On Wed, Feb 27, 2019 at 2:30 PM tech tech <computerset...@gmail.com> wrote: >> >> Hi, >> >> Does rdkit have a test database with a large number of mol files? Or a >> large number of RXN files? >> >> >> Thanks, >> >> Tom >> >> >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
