molmdl Goto Github PK

acpype_lite

OFFICIAL: AnteChamber PYthon Parser interfacE

alchemlyb

the simple alchemistry library

allen-tildesley_examples

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

apbs-pdb2pqr

APBS - software for biomolecular electrostatics and solvation

avogadro

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related a

jsme_ipywidget

JSME Molecule Editor ipywidget for jupyter notebook

martini-forcefields

Collection of interaction and molecule parameters for the Martini3 force-field

md-scripts

A collections of scripts for working molecular dynamics simulations

pymol-script-repo

Collected scripts for Pymol

pyreweighting

python-and-data-workshop

Workshop that goes beyond beginner's python to give Jupyter use, intermediate python and data handling with pandas and matplotlib

rdkit-scripts_dd

rdkit scripts making life easier

research-scripts

Different run and analysis scripts as described in the research guides.

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data