promoe

Protonize selected atoms with the use of MOE and Pymol.

Overview

Protonize the binding site of a pdb id automatically
Remove water atoms that are unable to interact with the ligand after protonization
Extract charges for residues
Extract all ligand IDs
Extract all alternative locations

Name		Name	Last commit message	Last commit date
Latest commit History 78 Commits
.github		.github
docs		docs
images		images
promoe		promoe
tests		tests
.editorconfig		.editorconfig
.gitignore		.gitignore
.travis.yml		.travis.yml
AUTHORS.rst		AUTHORS.rst
CONTRIBUTING.rst		CONTRIBUTING.rst
HISTORY.rst		HISTORY.rst
LICENSE		LICENSE
MANIFEST.in		MANIFEST.in
Makefile		Makefile
README.rst		README.rst
requirements.txt		requirements.txt
requirements_dev.txt		requirements_dev.txt
setup.cfg		setup.cfg
setup.py		setup.py
tox.ini		tox.ini