Schrödinger Sketcher

Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over searching structure/activity relationships (SAR) derived from la…

Open-source vector similarity search for Postgres

Browser-based SQLite with extensions

Machine Learning in Drug Discovery Resources 2024

Open-source Snowflake & Fivetran alternative, with Postgres compatibility.

binary Qt builds with only LGPL code activated

Jupyter notebooks for the code samples of the book "Deep Learning with Python"

Main InChI repository

🚀 Fast C/C++ bit population count library

A curated list of awesome PostgreSQL software, libraries, tools and resources, inspired by awesome-mysql

13th RDKit UGM. 11-13 September in Zurich, Switzerland

Open Source Coca Cola

A C++ parser combinator library.

C++ Programming Tutorial in Chemistry

Directory of Fortran codes on GitHub, arranged by topic

Curated coding interview preparation materials for busy software engineers

Chess!

Specification for the ELN File Format

The Chemical Data Processing Toolkit

Modern C++ Programming Course (C++03/11/14/17/20/23/26)

Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real …

A generative model for programmable protein design

Optimal Drug Synthesis Condition Searching Conversational AI, using LLMs

Compilation of chemoinformatics and machine learning techniques

A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.

Advanced Python Mastery (course by @dabeaz)

Molecular bloom filter tool

overview of datasets for ML in chemistry