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rdkit / homebrew-rdkit

Homebrew formula for rdkit
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fix-travis #47

Closed hsiaoyi0504 closed 6 years ago

hsiaoyi0504 commented 6 years ago

Fix travis, the build now succeeds. https://travis-ci.org/hsiaoyi0504/homebrew-rdkit/builds/316046596

@greglandrum

UnixJunkie commented 6 years ago

Hello,

Shouldn't those be part of the formula in some way:

brew install python3
pip2 install numpy
pip3 install numpy

Regards, F.

hsiaoyi0504 commented 6 years ago

@UnixJunkie I don't get it. These lines are not included in the homebrew formula. As stated in errors you might encounter part of README.md. It's the way to avoid some problems related to homebrew.

UnixJunkie commented 6 years ago

Dear Hsiaoyi,

The brew formula is supposed to be automatic. You cannot ask people to read something before they type 'brew install rdkit'. 'brew install rdkit' should work out of the box.

I guess python3 is a dependency of the brew rdkit formula. Then, numpy should be installed by pip2 and pip3, I believe all of those three things can go into the brew formula.

Recently, I learnt that 'brew install rdkit' doesn't work because of some failing continuous integration tests (which are just using 'brew install rdkit').

Regards, Francois.

hsiaoyi0504 commented 6 years ago

@UnixJunkie I totally agree that it would be good to be table to install rdkit through homebrew out of the the box. However, the dependency issues are everywhere. Homebrew doesn't fully constrain how user uses python. Therefore, this formula provide different options to make it work for as many people as possible. The introduce of the Travis here is for easy access current status of the formula. It just a simple start, and I will try my best extending it to most use cases, but in short term, I will not touch much about the formula itself (because I am not quite familiar with that). I will construct the Travis CI system to monitor the health state of the formula first. If you have good ideas about this, welcome you to make PRs to contribute.

UnixJunkie commented 6 years ago

A good thing would be that the formula works well from a fresh install. I.e. the user has just installed brew (not numpy and python; those should be installed by the formula, if needed). Then he just types in 'brew install rdkit'. I will try to help improve the formula, if I can and when I am in front of a Mac (which is rare). It is great that there is some continuous integration testing of this, excellent work!

hsiaoyi0504 commented 6 years ago

@UnixJunkie If you have interested, you can also check this build: https://travis-ci.org/hsiaoyi0504/homebrew-rdkit/jobs/316268436