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

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  • License: GNU General Public License v3 or later (GPLv3+) (GNU Lesser General Public License v3 or later)
  • Author: ['B. F. van Beek']
  • Tags database, science, chemistry, python-3, python-3-7, python-3-8, python-3-9, python-3-10, automation
  • Requires: Python >=3.7
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Project description

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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.

Project details

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Avatar for BvB93 from gravatar.com BvB93 Avatar for nlesc from gravatar.com nlesc

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Project links
Meta
  • License: GNU General Public License v3 or later (GPLv3+) (GNU Lesser General Public License v3 or later)
  • Author: ['B. F. van Beek']
  • Tags database, science, chemistry, python-3, python-3-7, python-3-8, python-3-9, python-3-10, automation
  • Requires: Python >=3.7
Classifiers

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This version

0.7.2

0.7.1

0.7.0

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