Data-CAT

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

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Project description

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Data-CAT 0.7.0

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.

Project details

These details have not been verified by PyPI

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Release history Release notifications | RSS feed

0.7.2

Mar 4, 2022

0.7.1

Dec 2, 2021

This version

0.7.0

Nov 17, 2021

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