Adding HDF5 to manylinux images for building Linux packages

⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit

The fundamental package for scientific computing with Python.

Statistical models to predict new materials

Optional static typing for Python

Experimental typing stubs for NumPy

Schema validation just got Pythonic

Collection of library stubs for Python, with static types

Official repository for Spyder - The Scientific Python Development Environment

100 numpy exercises (with solutions)

An open-access book on numpy vectorization techniques, Nicolas P. Rougier, 2017

This library tackles the construction and efficient execution of computational chemistry workflows

Python Library for Automating Molecular Simulations