Python ML tools and packages

Molecular descriptors packages

• RDKit

• PaDEL-Descriptor

• pychem

Other useful links:

• ChemDes

• RDKit Cheatsheet

• Computing Molecular Descriptors

• Molecular Descriptors - UCDavis

Validation and Standardization packages

• MolVS: Molecule Validation and Standardization

Data and properties packages

• mendeleev - A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

• Open Babel - Python bindings for the Open Babel chemistry toolbox.

Visualization

• PyMOL - A molecular visualization system