ChemML

ChemML Library

  • Introduction to ChemML Library
  • Input
  • Represent
    • Feature Representation Methods in ChemML
  • Prepare
  • Model
  • Optimize
  • Visualize
  • AutoML
  • Explain
  • Changelog

ChemML Wrapper

  • Introduction to ChemML Wrapper
  • ChemML Wrapper Tutorial

Published Models

  • Published

ChemML API

  • ChemML API
ChemML
  • Represent
  • View page source

Represent

Represent

  • Feature Representation Methods in ChemML
    • Creating chemml.chem.Molecule object from molecule SMILES
    • Coulomb Matrix
    • Fingerprints from RDKit
    • Molecule tensors from chemml.chem.Molecule objects
    • Descriptors from RDKit
    • Descriptors from Mordred
    • Descriptors from PaDELPy
Previous Next

© Copyright 2014-2026 Johannes Hachmann, Mojtaba Haghighatlari, Aditya Sonpal, Gaurav Vishwakarma, Aatish Pradhan and Nitin Murthy.

Built with Sphinx using a theme provided by Read the Docs.