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keiserlab / e3fp

3D molecular fingerprints
GNU Lesser General Public License v3.0
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Make E3FP installable with conda #16

Closed sethaxen closed 7 years ago

sethaxen commented 7 years ago

E3FP and most of its dependencies can be installed with pip or setup.py, but its main dependency RDKit is not available via this approach. However, RDKit is installable via conda. Therefore, we should add builds of E3FP to Anaconda Cloud for easy installation.

sethaxen commented 7 years ago

Since there are currently no Windows builds of mmh3 on Anaconda Cloud, we'll need to add both mmh3 and e3fp packages to our channel. Additional necessary channels are rdkit for rdkit and sdaxen for sdaxen_python_utilities, since we don't want to maintain these packages ourselves.

sethaxen commented 7 years ago

E3FP 1.0 is now on Anaconda Cloud, and the installation instructions have been updated. Currently, only two architectures are supported: osx-64 and linux-64. To build conda packages for linux-32, win-32, and win-64, I'll need access to machines with those architectures.