A package for Cheminformatics.
Project description
scripyt-MWFN
Script to scrap CP properties of multiwfn output
Install via setuptools
$ git clone https://github.com/jeffrichardchemistry/scripyt-MWFN
$ cd scripyt-MWFN
$ python3 setup.py install
Install via pip
$ pip install scripyt-MWFN
Run script
Parameters:
- -p: Path to Multiwfn output file
- -cp: CPs desired to extract the information
$ scripyt-MWFN -p path/to/Multiwfn_output_file -cp 1 2 3 4 5 6
Saving terminal output into a file:
$ scripyt-MWFN -p path/to/Multiwfn_output_file -cp 1 2 3 4 5 6 > log.txt
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