Hi, If you would like get compounds from ChEMBL instead of PubChem you can use this Python client: https://github.com/chembl/chembl_webresource_client and get access to 1.7M+ unique compounds as molfiles, smiles, inchis, inch keys and images.
Cheers, Michał On Fri, Dec 1, 2017 at 6:51 PM, Sundar <jubilantsun...@gmail.com> wrote: > I would like to download at least SMILES (great if I can also download mol > files). > And the same is true for Pubchem Compound ID or using Substance ID. > Or even download the whole data set using an assay id. Anything could help. > > Thanks, > Jubi > > On Fri, Dec 1, 2017 at 11:55 AM, Tim Dudgeon <tdudgeon...@gmail.com> wrote: >> >> In what way? Given a single PubChem compound or substance ID you just want >> to pull the smiles or molfile into RDKit? >> >> Tim >> >> On 01/12/17 17:26, Sundar wrote: >> >> Hi RDkit users, >> >> I was wondering if RDkit has a means of downloading compounds from >> Pubchem. >> Also let me other ways that helps here. >> >> Thanks, >> Jubi >> >> >> >> ------------------------------------------------------------------------------ >> Check out the vibrant tech community on one of the world's most >> engaging tech sites, Slashdot.org! http://sdm.link/slashdot >> >> >> >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> >> >> >> >> ------------------------------------------------------------------------------ >> Check out the vibrant tech community on one of the world's most >> engaging tech sites, Slashdot.org! http://sdm.link/slashdot >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> > > > ------------------------------------------------------------------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, Slashdot.org! http://sdm.link/slashdot > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
