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rdkit / homebrew-rdkit

Homebrew formula for rdkit
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Suggestion for Readme update #29

Closed supern8ent closed 4 years ago

supern8ent commented 8 years ago

First, cheers to you devs for producing this delicious brew.

This is just a suggestion for the README. I got difficult-to-interpret errors installing because I was using a virtualenv. Also, it was not clear how to tell it to compile for py3. My commands that got it working:

deactivate
brew install python3
pip3 install --upgrade pip setuptools
pip3 install pandas    # simply pip3 install numpy would probably work
brew install --with-inchi --with-python3 rdkit
cd ~/.virtualenvs/myenv/lib/python3.5/site-packages   # "myenv is the name of the virtualenv
ln -s /usr/local/Cellar/rdkit/2015.09.2/lib/python3.5/site-packages/rdkit

Another note: in my virtualenv I did pip install pillow to get molecule drawing in jupyter to work.

t1m0thy commented 8 years ago

Thanks for this tip. I got tripped up by running brew from inside a virtualenv as well. deactivating first did the trick.

UnixJunkie commented 5 years ago

To improve the README file, you could send a pull request. So, this issue could be closed.