A curated list of awesome READMEs

Rust crate for linking against the RDKit C++ API

Probabilistic Random Forest: A machine learning algorithm for noisy datasets

WD Passport Ultra Linux Utilities

Fragment molecules for quantum mechanics torsion scans

Generate images of molecules and their properties for use in presentations and reports

Updated code for molecule generator REINVENT

Updated version of Silicos-it's shape-based alignment tool

Assorted tools for interacting with .gct, .gctx files and other Connectivity Map (Broad Institute) data/tools

python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors

Command line app for predicting bacterial accumulation

A collection of scripts for retrieving, storing, and querying SureChEMBL data.

chembldb for python

Name Reaction Ontology