This might also be of interest, I have a Dockerfile here which builds RDKit, including the postgresql cartridge: https://github.com/JBEI/clusterCAD/blob/master/debian-cheminformatics/Dockerfile
Sincerely, Tyler Backman On Tue, Oct 3, 2017 at 2:45 AM, Greg Landrum <greg.land...@gmail.com> wrote: > Thanks for sharing that Kovas. > I'm sure this will be helpful for people who don't want to/can't use > anaconda. > > Best, > -greg > > > On Mon, Oct 2, 2017 at 7:34 PM, Kovas Palunas <kovas.palu...@arzeda.com> > wrote: >> >> Hi all, >> >> >> I thought I'd share a script I wrote to build RDKit and Boost together >> which has worked for me on Linux (CentOS) and Mac machines so far. I run >> RDKit in a virtualenv Python environment (not in anaconda), so this may only >> be helpful for a small group of RDKitters. Hopefully some of you do find >> this useful - it has personally saved me a lot of time getting RDKit >> installed on multiple machines. >> >> >> Note: please skim through the script to make sure you know what variables >> inside it are set to what before running - there are multiple ways to >> specify what code to build that may be useful for different purposes (and >> some are commented out). >> >> >> Make sure you pip install numpy before running (I should probably just add >> this to the script). >> >> >> Also, I have only tested this on RDKit 2016_09_3 and Boost 1_63_0. >> >> >> - Kovas >> >> >> >> >> ------------------------------------------------------------------------------ >> 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 > -- Tyler W. H. Backman Postdoctoral Fellow Lawrence Berkeley National Laboratory Joint BioEnergy Institute Agile BioFoundry ------------------------------------------------------------------------------ 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
