Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

Software package for assigning SARS-CoV-2 genome sequences to global lineages.

A dependency-free cross-platform swiss army knife for PDB files.

Tools to scrape publications & their metadata from pubmed, arxiv, medrxiv, biorxiv and chemrxiv.

Real-time updates and information about key SARS-CoV-2 variants, plus the scripts that generate this information.

PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.

Scoring function for interprotein interactions in AlphaFold2 and AlphaFold3

Molecular bloom filter tool

View proteins and trajectories in the terminal

Make a bunch of molecules

Generate nice icons of molecules with a python script

Automatic MARTINI parametrization of small organic molecules

Repository for the molecular structures related with Corona virusses and their re-processing

In silico chemical library engine for high-accuracy chemical property prediction

Challenge inputs, details, and results for the SAMPL6 series of challenges

Natural language computational chemistry command line interface.

PyMissense creates the pathogenicity plot and modified pdb as shown in the AlphaMissense paper for custom proteins.

a library for massive analyses of internal voids in biomolecules and ligand transport through them

This is the KSICHT annual chemistry competition website that allows elementary and high schools students to show off theirs skills on a challenging tasks.

Pores analysis and selection for ChannelsDB

MUTation EXchanger is a simple script to introduce point mutations into given sequence.

Curses based ASCII molecule viewer for linux terminals.

ChatGPT in PyMOL now!