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PatWalters / rd_filters

A script to run structural alerts using the RDKit and ChEMBL
MIT License
128 stars 36 forks source link

conda installation #5

Closed ValeryPolyakov closed 3 years ago

ValeryPolyakov commented 5 years ago

Hi Pat, Do you support conda installation of rd_filters? Thanks, Valery

PatWalters commented 5 years ago

It's not conda installable (e.g. conda install rdfilters) but it can certainly be installed in a conda environment.

PatWalters commented 5 years ago

This is not currently supported, I can look into it.

ValeryPolyakov commented 5 years ago

Thanks Patrick! This would be very helpful. Valery

On Thu, Sep 26, 2019 at 5:42 AM Patrick Walters notifications@github.com wrote:

This is not currently supported, I can look into it.

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hsiaoyi0504 commented 4 years ago

Actually, under conda environment, I think you can still install it through pip.

noorikhalifa commented 3 years ago

Can this be installed in a conda environment?? I'm getting an error that says - ModuleNotFoundError: No module named 'rd_filters'

PatWalters commented 3 years ago

Yes, it can be installed in a conda environment. I just tested it

conda create -c conda-forge -n rdkit_test rdkit conda activate rdkit_test pip install git+https://github.com/PatWalters/rd_filters.git which rd_filters /opt/anaconda3/envs/rdkit_test/bin/rd_filters rd_filters -h Usage: rd_filters filter --in INPUT_FILE --prefix PREFIX [--rules RULES_FILE_NAME] [--alerts ALERT_FILE_NAME][--np NUM_CORES] rd_filters template --out TEMPLATE_FILE [--rules RULES_FILE_NAME]

Options: --in INPUT_FILE input file name --prefix PREFIX prefix for output file names --rules RULES_FILE_NAME name of the rules JSON file --alerts ALERTS_FILE_NAME name of the structural alerts file --np NUM_CORES the number of cpu cores to use (default is all) --out TEMPLATE_FILE parameter template file name

You may want to try deactivating and reactivating your conda environment. I find that sometimes conda doesn't pick up new packages until you reactivate.

UnixJunkie commented 3 years ago

this issue could be closed

PatWalters commented 3 years ago

done