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A databasing framework for the Compound Attachment Tools package (CAT).

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Data-CAT

Data-CAT is a databasing framework for the Compound Attachment Tools package (CAT).

Installation

  • Download miniconda for python3: miniconda (also you can install the complete anaconda version).

  • Install according to: installConda.

  • Create a new virtual environment, for python 3.7, using the following commands:

    • conda create --name CAT python
  • The virtual environment can be enabled and disabled by, respectively, typing:

    • Enable: conda activate CAT
    • Disable: conda deactivate

Dependencies installation

Using the conda environment the following packages should be installed:

  • rdkit & h5py: conda install -y --name CAT --channel conda-forge rdkit h5py

Package installation

Finally, install Data-CAT using pip:

  • Data-CAT: pip install data-CAT --upgrade

Now you are ready to use Data-CAT.