scikit-chem 0.0.6
  • Site
      • An introduction to scikit-chem
      • What’s New
      • Quickstart
      • Installation and Getting Started
      • Tutorial
      • API
      • Developing
  • Page
      • Tutorial
  • « Installation ...
  • The Package »
  • Source

TutorialΒΆ

This tutorial is written as a series of Jupyter Notebooks. These may be downloaded from documentation section of the GitHub page..

  • The Package
  • Molecules in scikit-chem
    • Initializing new molecules
    • Molecule accessors
    • Export and Serialization
  • Input/Output
    • Reading files
    • Writing files
  • Transforming
    • Standardizers
    • Forcefields
    • Featurizers (fingerprint and descriptor generators)
  • Filtering
    • Filters are Transformers
  • Pipelining
  • Data
    • In memory datasets
    • Data as pandas objects

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© Copyright 2016, Rich Lewis.
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