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).
Release files for nlesc-CAT 1.1.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| nlesc-CAT-1.1.0.tar.gz | 384.4 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| nlesc_CAT-1.1.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 793.8 kB
Release files / nlesc-CAT-1.1.0.tar.gz
| Download URL | nlesc-CAT-1.1.0.tar.gz |
|---|---|
| Size | 384.4 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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twine/4.0.1 CPython/3.9.14
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Release files / nlesc_CAT-1.1.0-py3-none-any.whl
| Download URL | nlesc_CAT-1.1.0-py3-none-any.whl |
|---|---|
| Size | 409.4 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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No |
| Uploaded via |
twine/4.0.1 CPython/3.9.14
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