ChemML

ChemML Library

  • Introduction to ChemML Library
  • Input
  • Represent
  • Prepare
  • Model
  • Optimize
  • Visualize
  • AutoML
  • Explain

ChemML Wrapper

  • Introduction to ChemML Wrapper
  • ChemML Wrapper Tutorial
    • Input File Manual
    • Input File GUI
    • Generate Morgan fingerprints from SMILES codes
    • Pyscript Usage
    • Build a simple ML model
    • Genetic Algorithm GUI tutorial

Published Models

  • Published

ChemML API

  • ChemML API
ChemML
  • ChemML Wrapper Tutorial
  • View page source

ChemML Wrapper Tutorial

ChemML Wrapper

  • Input File Manual
    • Input File Overview
    • Specific Characters
    • General Rules
  • Input File GUI
  • Generate Morgan fingerprints from SMILES codes
  • Pyscript Usage
  • Build a simple ML model
  • Genetic Algorithm GUI tutorial
    • evaluate
    • error_metric
    • single_obj
    • space
    • test_hyperparameters
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© Copyright 2014-2022 Johannes Hachmann, Mojtaba Haghighatlari, Aditya Sonpal, Gaurav Vishwakarma and Aatish Pradhan.

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