https://github.com/nlesc-nano/data-cat

A databasing framework for the Compound Attachment Tools package (CAT).
https://github.com/nlesc-nano/data-cat

automation chemistry database python-3-6 python-3-7 python-3-8 science

Last synced: about 1 month ago
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A databasing framework for the Compound Attachment Tools package (CAT).

• Host: GitHub
• URL: https://github.com/nlesc-nano/data-cat
• Owner: nlesc-nano
• License: other
• Created: 2019-06-27T14:03:23.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2023-05-09T13:35:28.000Z (over 1 year ago)
• Last Synced: 2024-10-12T09:41:35.200Z (about 1 month ago)
• Topics: automation, chemistry, database, python-3-6, python-3-7, python-3-8, science
• Language: Python
• Size: 867 KB
• Stars: 0
• Watchers: 2
• Forks: 1
• Open Issues: 3
• Metadata Files:
  • Readme: README.rst
  • Changelog: CHANGELOG.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE.md
  • Code of conduct: CODE_OF_CONDUCT.rst

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Data-CAT

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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/