Description:

DataCAT 0.7.2

Data-CAT 0.7.2
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.

License

For personal and professional use. You cannot resell or redistribute these repositories in their original state.

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