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rdkit / homebrew-rdkit

Homebrew formula for rdkit
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conda-rdkit incomplete? #22

Closed sorenwacker closed 8 years ago

sorenwacker commented 9 years ago

Hi,

I am using conda and rdkit, so installed https://github.com/rdkit/conda-rdkit with conda build boost conda build rdkit

The installation seems to be successfull, at least in part, since I can import and use rdkit.

However, I think the version of RDKit is incomplete, since there are no fr_ functions in Chem.Descriptors and when I import rdkit.Chem.PandasTools I get: [Errno 2] No such file or directory: '/home/.../Programme/anaconda/envs/_build/share/RDKit/Data/Salts.txt'

Is this version incomplete?

sorenwacker commented 9 years ago

I noticed also a strange behaviour. When I activate a conda enviromnment and import rdkit from ipython notebook, the kernel will crash. Apparently, I have to use the system python version at /usr/bin/python in import the packages installed with conda. I don't think both things are related though.

greglandrum commented 9 years ago

Hi, were you intended to file this in the conda-rdkit issue tracker?

sorenwacker commented 9 years ago

Sure, did it already.

On 03/17/2015 12:54 AM, Greg Landrum wrote:

Hi, were you intended to file this in the conda-rdkit issue tracker?

— Reply to this email directly or view it on GitHub https://github.com/rdkit/homebrew-rdkit/issues/22#issuecomment-82161114.

greglandrum commented 9 years ago

I don't see it over there: https://github.com/rdkit/conda-rdkit/issues