RDKit InChI Calculation with Jupyter Notebook

RDKit InChI Calculation with Jupyter Notebook
Authored by:
Vincent F. Scalfani

This RDKit InChI Calculation with Jupyter Notebook tutorial is useful to teach the basics of how to interact with InChI using a cheminformatics toolkit in a Jupyter Notebook. The notebook has the following learning objectives:

  1. Setup RDKit with a Jupyter Notebook
  2. Construct a molecule (RDKit molecular object) from a SMILES string
  3. Display molecule images
  4. Calculate an InChI for a molecule
  5. Calculate InChIs for a list of molecules

 

Information
Content Type OER
Uploaded By Vincent F. Scalfani
Content Link https://gist.github.com/vfscalfani/f10c4718e8d2e48586c48674a654aa20
License CC-BY
Content Status publish
Number of Comments No Comments
Date Published July 29, 2019
Content Tags Audience, Cheminformatics, Curricular Material, English, Language, Script, Software, Undergraduate