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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
Machine Learning in Drug Discovery Resources 2024
Open-source Snowflake & Fivetran alternative, with Postgres compatibility.
Jupyter notebooks for the code samples of the book "Deep Learning with Python"
A curated list of awesome PostgreSQL software, libraries, tools and resources, inspired by awesome-mysql
13th RDKit UGM. 11-13 September in Zurich, Switzerland
C++ Programming Tutorial in Chemistry
Directory of Fortran codes on GitHub, arranged by topic
Curated coding interview preparation materials for busy software engineers
Specification for the ELN File Format
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)
overview of datasets for ML in chemistry