A collection of tools designed for the automatic construction of chemical compounds.
Project description
Compound Attachment Tool 0.10.3
CAT is a collection of tools designed for the construction of various chemical compounds. Further information is provided in the documentation.
Package installation
CAT can be installed via pip as following:
CAT: pip install nlesc-CAT --upgrade
Note that, while not strictly necessary, it is recommended to first create a conda environment:
Download and install miniconda for python3: miniconda (also you can install the complete anaconda version).
Create a new virtual environment: conda create --name CAT python
Activate the environment:: conda activate 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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