MACH

MACH is a software for calculation of partial atomic charges via empirical methods and for their parameterization.

Dependencies

• Python: 3.6-3.8
• Numpy: 1.19.1
• Scipy: 1.5.2
• Numba: 0.51.2
• Termcolor: 1.1.0
• Bokeh: 2.2.1

Optionally:

• Argcomplete: 1.12.1

All this packages can be installed via Anaconda https://www.anaconda.com/download. For example:

conda install numpy scipy numba bokeh termcolor argcomplete

Installing

Clone the repository and run script mach.py. For example:

git clone https://github.com/dargen3/MACH
cd MACH
python ./mach.py --help 

Input files

sdf file described in http://c4.cabrillo.edu/404/ctfile.pdf

Contact

ondrej.schindler@mail.muni.cz