UAMC - University of Antwerp Medicinal Chemistry's repositories
2040FBDBIC
This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches at the University of Antwerp (Belgium)
BAT.py
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, compatible with the AMBER20 and OpenMM 7 simulation packages.
DGMD
Density-guided MD (Gromacs) script by Minh
InfleCS-free-energy-clustering-tutorial
Python tutorial for estimating and clustering free energy landscapes with InfleCS.
MoleculeAutoCorrect
Spell checker for molecular graphs
Molpert
Library for graph-based perturbation of RDKit molecules
qed
The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit
shape-it
Updated version of Silicos-it's shape-based alignment tool
spectrophore
Spectrophore technology as published in J. Cheminformatics (2018) 10, 9
spectrophores-boost
Spectrophore technology with part of it in C++/Boost