data-CAT
A databasing framework for the Compound Attachment Tools package (CAT).
OTHER License
.. image:: https://github.com/nlesc-nano/data-CAT/workflows/Build%20with%20Conda/badge.svg :target: https://github.com/nlesc-nano/data-CAT/actions?query=workflow%3A%22Build+with+Conda%22 .. image:: https://codecov.io/gh/nlesc-nano/data-CAT/branch/master/graph/badge.svg :target: https://codecov.io/gh/nlesc-nano/data-CAT .. image:: https://badge.fury.io/py/Data-CAT.svg :target: https://badge.fury.io/py/Data-CAT
|
.. image:: https://img.shields.io/badge/python-3.7-blue.svg :target: https://docs.python.org/3.7/ .. image:: https://img.shields.io/badge/python-3.8-blue.svg :target: https://docs.python.org/3.8/ .. image:: https://img.shields.io/badge/python-3.9-blue.svg :target: https://docs.python.org/3.9/ .. image:: https://img.shields.io/badge/python-3.10-blue.svg :target: https://docs.python.org/3.10/
######## 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.
.. _miniconda: http://conda.pydata.org/miniconda.html .. _anaconda: https://www.continuum.io/downloads .. _installConda: https://docs.anaconda.com/anaconda/install/ .. _CAT: https://github.com/nlesc-nano/CAT .. _rdkit: http://www.rdkit.org .. _h5py: http://www.h5py.org/