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rdkit / homebrew-rdkit

Homebrew formula for rdkit
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Is it normal that gcc is being installed upon install of rdkit on a Mac? #68

Closed UnixJunkie closed 5 years ago

UnixJunkie commented 5 years ago

I thought rdkit is compiled with clang.

I installed this way:

brew tap rdkit/rdkit
pip3 install numpy
brew install --HEAD rdkit --with-python3 --with-inchi'
greglandrum commented 5 years ago

I'm not sure. It doesn't look like we specify that it should use gcc, so maybe it's a homebrew thing.

greglandrum commented 5 years ago

Note that I no longer use homebrew and so can't do any maintenance of this package. I really suggest that you use anaconda (or miniconda) to do RDKit installs if that all possible.

UnixJunkie commented 5 years ago

Ok, don't bother too much, I was just curious.

Note that the commands I sent really install rdkit via homebrew (and repeatdly) on the mac I have access to. So, I don't want to give it up. The only problem I see is that we use --HEAD instead of installing a tagged and released version of rdkit, which is bad for reproducibility only.

PS: I gave a try at conda, and this is clearly not a tool for me. It gets way too much into my way and doesn't do a system-wide install of rdkit, which is I typically what I want, both on Linux and OS X.

UnixJunkie commented 5 years ago

Probably, I am not the only one not having switched to anaconda (@thegodone too?).