A collection of tools designed for the automatic construction of chemical compounds.
Project description
Compound Attachment Tool 0.10.0
CAT is a collection of tools designed for the construction of various chemical compounds. Further information is provided in the documentation.
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 : conda install -y --name CAT --channel conda-forge rdkit
Package installation
Finally, install CAT using pip:
CAT: pip install nlesc-CAT --upgrade
Now you are ready to use CAT.
Input files
Running CAT and can be done with the following command: init_cat my_settings.yaml. The user merely has to provide a yaml file with the job settings, settings which can be tweaked and altered to suit ones purposes (see example1). Alternatively, CAT can be run like a regular python script, bypassing the command-line interface (i.e. python input.py, see example2).
An extensive description of the various available settings is available in the documentation.
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