molecular-modeling topic

A collection of molecular optimisers and property calculators for use with stk.

JelfsMaterialsGroup

Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.

kmcos

drugdesign.org source of truth

drug-design

All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.

DrugBud-Suite