nlesc-CAT 1.1.0

A collection of tools designed for the automatic construction of chemical compounds.

Compound Attachment Tool

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.

References

• Belić, J.; van Beek, B.; Menzel, J. P.; Buda, F.; Visscher, L. Systematic Computational Design and Optimization of Light Absorbing Dyes. J. Phys. Chem. A 2020, 124 (31), 6380–6388.

• van Beek, B.; Zito, J.; Visscher, L.; Infante, I. CAT: A Compound Attachment Tool for the construction of composite chemical compounds. J. Chem. Inf. Model. (submitted).