Re: [Rdkit-discuss] it would be nice to have a working 'brew install rdkit' on Mac OS X

2017-12-11 Thread Greg Landrum
I’m afraid that I can’t help here. I stopped using homebrew a while ago. I was never happy with how homebrew takes over things in /usr/local so once it reached the point that most everything I’m interested in was available through anaconda, I got rid of brew. I can understand that people may st

[Rdkit-discuss] it would be nice to have a working 'brew install rdkit' on Mac OS X

2017-12-11 Thread Francois BERENGER
Hello, Apparently, the homebrew recipe for rdkit is broken on Mac. That's not very cool, since brew is the reference tool to install software from source (automatically) on the Mac. Regards, F. -- Check out the vibrant

Re: [Rdkit-discuss] Postgres query performance

2017-12-11 Thread Greg Landrum
Another update here: I just uploaded an rdkit-postgresql95 build for the mac. This is, again, using the older version of conda. Installation instructions and caveats are the same as below. :-) -greg On Mon, Dec 11, 2017 at 6:56 AM, Greg Landrum wrote: > This morning I managed to get at least

Re: [Rdkit-discuss] Support for newer conda versions

2017-12-11 Thread Greg Landrum
Dear all, I still haven't managed to get a build to work on the Mac using the new conda version, so I just uploaded Mac binaries for the 2017.09.2 release for conda 4.3.25. Hopefully this is better than nothing. I'll continue to try and get a build working with the new version of conda. -greg O

[Rdkit-discuss] Unfolded RDKFingerprint()

2017-12-11 Thread Андрей Парамонов
Hello! The unfolded version of GetHashedAtomPairFingerprint() is available as GetAtomPairFingerprint(). Is there an unfolded version of RDKFingerprint() available? Best wishes, Andrey Paramonov -- Check out the vibrant te

Re: [Rdkit-discuss] Postgres query performance

2017-12-11 Thread Rajarshi Guha
Thanks a lot - we'll give this a try On Mon, Dec 11, 2017 at 12:56 AM, Greg Landrum wrote: > This morning I managed to get at least something done. It should now be > possible to install the cartridge for linux from the rdkit conda channel > with the command: > conda install -c rdkit rdkit-postg