A collective list of free APIs

All Algorithms implemented in Python

21 Lessons, Get Started Building with Generative AI

Python Data Science Handbook: full text in Jupyter Notebooks

A library for efficient similarity search and clustering of dense vectors.

Code for the manim-generated scenes used in 3blue1brown videos

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

The official sources for the RDKit library

Learning in infinite dimension with neural operators.

Graphormer is a general-purpose deep learning backbone for molecular modeling.

Message Passing Neural Networks for Molecule Property Prediction

Statistical package in Python based on Pandas

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Efficient Python Tricks and Tools for Data Scientists

Python module for quantum chemistry

Clean APIs for data cleaning. Python implementation of R package Janitor

A curated list of Python packages related to chemistry

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

⚛️ A module for solving and visualizing the Schrödinger equation.

A collection of code snippets from the publication Daily Dose of Data Science on Substack: http://www.dailydoseofds.com/

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

A curated list of Cheminformatics libraries and software.

Papers about explainability of GNNs

A tool for retrosynthetic planning

Semiempirical Extended Tight-Binding Program Package

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

C++ Programming Tutorial in Chemistry

Molecular Processing Made Easy.