Starred repositories
Practical Cheminformatics Tutorials
Compilation of literature examples of generative drug design that demonstrates experimental validation
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
Message Passing Neural Networks for Molecule Property Prediction
The bedside arrival of blockbuster medicines like ibrutinib and osimertinib changed the narrative on oncogene-driven cancers. How? Cysteine. Reporting in 2024, Takahashi et al. comprehensively map …
Calculation of interatomic interactions in molecular structures
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, …
molfeat - the hub for all your molecular featurizers
A dependency-free cross-platform swiss army knife for PDB files.
LLM and Langchain powered chatbot to handle Google Calendar tasks
Make awesome display tables using Python.
Reimplementation of Automatic Chemical Design Using a Data-DrivenContinuous Representation of Molecules (https://arxiv.org/pdf/1610.02415.pdf) on MNIST in JAX
plotly dashboard that visualizes your personal finances
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
Plausibility checks for generated molecule poses.
FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
A personal script for grabbing information from pubmed, scholarscope and sci-hub.
Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
Cloud-based Drug Binding Structure Prediction
Some simple scripts that I use day-to-day when working with LLMs and Huggingface Hub
Pandas Chaining Ninja is a CheatSheet-like repo that helps you to writing pandas code in a more readable and maintainable way.