Metadata-Version: 2.1
Name: Data-CAT
Version: 0.7.2
Summary: A databasing framework for the Compound Attachment Tools package (CAT).
Home-page: https://github.com/nlesc-nano/data-CAT
Author: ['B. F. van Beek']
Author-email: b.f.van.beek@vu.nl
License: GNU Lesser General Public License v3 or later
Keywords: database,science,chemistry,python-3,python-3-7,python-3-8,python-3-9,python-3-10,automation
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
Classifier: Natural Language :: English
Classifier: Operating System :: Unix
Classifier: Operating System :: MacOS
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Topic :: Database
Classifier: Typing :: Typed
Requires-Python: >=3.7
Provides-Extra: test
Provides-Extra: build
License-File: LICENSE.md


.. 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

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.. 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 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**.


.. _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/




