semvec/pypi-packages huggingface dataset:
modani2x 0.2.3.1.1.4
A simple basic script to test package publications.
License: MIT
Keywords: modani2x

A simple script to run AN2X for protein and ligand bind scoring. Its a pre Alpha stage to test about publishing package so the package might be broken cause caution while using it.

Change Log
===================================

0.0.1   (10/04/2021)    - First Release<br/>
0.0.2.6 (12/04/2021)    - Second Release<br/>
0.1.0   (16/04/2021)    - Third Release
0.5
--------------------------------
Usage information ~

Input:
  	-r [ --receptor ] arg         rigid part of the receptor (PDB)
  	-l [ --ligand ] arg           ligand(xyz)
  	-m [ --minimzation ] arg      BFGS/LBFGS/FIRE
  	-s [ --steps ] arg            (optional) default: 1000
  	-o [ --output ] arg           (optional) default: default_log.txt
  	-v [ --verbose ] arg          (option) True/False default: False
Information: 
	-h [ --help ] 	              display usage summary