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3D-e-Chem / sygma

A python library for prediction of drug metabolites
http://sygma.readthedocs.io
GNU General Public License v3.0
13 stars 4 forks source link

Create Conda recipe #3

Closed sverhoeven closed 7 years ago

sverhoeven commented 7 years ago

Installing from pypi (pip install sygma) requires that RDKit is already installed.

The easiest way to install RDKit is with Conda.

To install SyGMa would require 2 commands:

conda install -c rdkit rdkit
pip install sygma

It would be nice if it could be done with a single command:

conda install -c rdkit -c nlesc sygma

The Conda NLeSC channel (https://anaconda.org/NLeSC) could be used to host the package.

sverhoeven commented 7 years ago

Conda recipy and automated builds at https://github.com/3D-e-Chem/sygma-feedstock

Using https://anaconda.org/3d-e-chem as channel.