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

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.

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

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

Generate CM5 atomic descriptors from SMILES

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