RDKit InChI Calculation with Jupyter Notebook
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:
- Setup RDKit with a Jupyter Notebook
- Construct a molecule (RDKit molecular object) from a SMILES string
- Display molecule images
- Calculate an InChI for a molecule
- Calculate InChIs for a list of molecules
| Information | |
|---|---|
| Content Type | OER |
| Author(s) | Vincent F. Scalfani |
| Content Link | https://gist.github.com/vfscalfani/f10c4718e8d2e48586c48674a654aa20 |
| License | CC-BY |
| Content Status | publish |
| Date Published | July 29, 2019 |
| Content Tags | Cheminformatics, Classroom Material |
