Re: [Rdkit-discuss] [Question] Ok to switch to conda-forge for RDKit builds?

2018-10-22 Thread Greg Landrum
Many thanks to everyone who contributed to this thread. The conclusion that I'm going to take from this is that, at the moment, it's probably best if I keep doing the RDKit builds and distributing them via the rdkit conda channel. I'll keep an eye on things and maybe we can reconsider this

Re: [Rdkit-discuss] [Question] Ok to switch to conda-forge for RDKit builds?

2018-10-19 Thread Matthew Swain via Rdkit-discuss
I think this demonstrates one drawback of conda-forge right now: it's best to go 'all in' on conda-forge for all packages or you run the risk of a broken environment. In this Mac example, I think the issue may just be due to minor discrepancies between the recipes on the conda-forge and rdkit

[Rdkit-discuss] [Question] Ok to switch to conda-forge for RDKit builds?

2018-10-18 Thread Chris Swain via Rdkit-discuss
t Discuss <mailto:rdkit-discuss@lists.sourceforge.net>>, RDKit > Developers List <mailto:rdkit-de...@lists.sourceforge.net>> > Subject: [Rdkit-discuss] [Question] Ok to switch to conda-forge for > RDKit builds? > Message-ID: ><mailto:CAD4fdRQD

Re: [Rdkit-discuss] [Question] Ok to switch to conda-forge for RDKit builds?

2018-10-18 Thread Eric Jonas
Does being in conda-forge mean the package will eventually make it to the mainline conda repo? I just have memories (admittedly from when dinosaurs walked the earth) of upgrading a package from rpmforge and having it brick my Linux machine. And I still sometimes see a conda-forge install change a

Re: [Rdkit-discuss] [Question] Ok to switch to conda-forge for RDKit builds?

2018-10-18 Thread Markus Sitzmann
I am happy with conda forge :-). And thanks for the great work. Markus On Thu, Oct 18, 2018 at 5:46 PM Greg Landrum wrote: > Um, guys, there are some interesting side conversations starting here, but > can we please keep this thread on the "is it ok for me to stop doing builds > on the RDKit

Re: [Rdkit-discuss] [Question] Ok to switch to conda-forge for RDKit builds?

2018-10-18 Thread Greg Landrum
On Thu, Oct 18, 2018 at 2:21 PM Eric Jonas wrote: > Greg, I'm all for anything that makes the release process on developers > easier; my main question is : With conda-forge, how hard is it to install > just _one_ package without having everything else (say numpy, pandas, etc) > upgraded to the

Re: [Rdkit-discuss] [Question] Ok to switch to conda-forge for RDKit builds?

2018-10-18 Thread Guillaume GODIN
Date : jeudi, 18 octobre 2018 à 14:21 À : Greg Landrum Cc : "rdkit-discuss@lists.sourceforge.net" , "rdkit-de...@lists.sourceforge.net" Objet : Re: [Rdkit-discuss] [Question] Ok to switch to conda-forge for RDKit builds? Greg, I'm all for anything that makes the release p

Re: [Rdkit-discuss] [Question] Ok to switch to conda-forge for RDKit builds?

2018-10-18 Thread Eric Jonas
Greg, I'm all for anything that makes the release process on developers easier; my main question is : With conda-forge, how hard is it to install just _one_ package without having everything else (say numpy, pandas, etc) upgraded to the latest conda-forge version? I've had situations in the past