Data-CAT 0.7.2

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

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.