计算机自学指南

Data Science at the Command Line

The official sources for the RDKit library

ChemDataExtractor Version 2.0

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.

Data and scripts for comprehensive benchmark of conformer relative energies

Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted predictive models

Flask backend for the Pitt Quantum Repository website

Implementation of the EMUS algorithm for recombining multiple biased data sources in python