Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities

PepFun 2.0: improved protocols for the analysis of natural and modified peptides

pyPept: a python library to generate atomistic 2D and 3D representations of peptides

Collection of tools to calculate properties of natural or synthetic peptides and proteins.

A repo for anything users/developers find interesting and want to share

The official sources for the RDKit library

Web-based molecule sketcher

Generate CM5 atomic descriptors from SMILES

Semiempirical Extended Tight-Binding Program Package

RegioML predicts the regioselectivity of electrophilic aromatic substitution reactions using machine learning.

A QM-based workflow for determining the regioselectivity of palladium-catalyzed Heck reactions.

Enable cheminformatics and quantum chemistry

CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input file used in CP2K.