Python package for the analysis of natural and modified peptides using a set of modules to study their sequences

Scaffold decoration and fragment linking with chemical language models and RL

Practical Cheminformatics Tutorials

Protein Graph Library

Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides actionable insights. The toolkit provides a program interfac…

Efficient evolution from protein language models

View proteins and trajectories in the terminal

Package to call Python functions from the Julia language

OmegaFold Release Code

A powerful and flexible machine learning platform for drug discovery

mPARCE: Protocol for iterative optimization of modified peptides bound to protein targets

Protocols for fragment-growing docking and MD-based scoring of peptide substrates

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

Bioinformatics and Cheminformatics protocols for peptide analysis

dockECR: open consensus docking and ranking protocol for virtual screening of small molecules

Script to manipulate BILN format and convert it to HELM (and viceversa)

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

Diffusion models of protein structure; trigonometry and attention are all you need!

A comprehensive library for computational molecular biology

Web cards/apps describing peptides

a tool for protein-ligand binding affinity prediction

A Motif Hash Based Method for Matching Crosslinkers into Peptides and Proteins

Codes related to published manuscripts