Knowledge-graph-molecular-modeling

[gkutchekAWS]

submitting my sample application notebook for a knowledge graph based around converting SMILES strings to graph data for review.

Issue #, if available:
None

Description of changes:
Adding in a sample notebook application for knowledge graph with molecular compounds.
By submitting this pull request, I confirm that my contribution is made under the terms of the Apache 2.0 license.

[michaelnchin]

Hi @gkutchekAWS , thank you for your contribution! The notebook looks great overall, and presents an excellent and unique use case.

A few general changes to request:

1. Please clean up existing cell output content. To do this, open the notebook file in JupyterLab/Notebook -> Click "Kernel" in the menu bar -> Click "Restart & Clear Output". Then download the notebook as .ipynb file, and replace the one in your local graph-notebook repository.

2. Please rename the notebook file to: 01-Molecular-Modeling-Blog.ipynb. This will bring it it in line with the naming scheme of the current Sample Applications notebooks.

3. Move this molecular modeling notebook to its own directory, under 03-Sample-Applications. Create a new folder: ../03-Sample-Applications/05-Molecular-Modeling, and place the new notebook and an empty __init__.py file under this directory. In addition, please add a section with a brief description of this notebook to the Sample Applications README.

4. Modify the unit tests to account for this new notebook, by adding the following line under line 42 in the notebooks validation test suite:

f'{NOTEBOOK_BASE_DIR}/03-Sample-Applications/05-Molecular-Modeling/01-Molecular-Modeling-Blog',

[michaelnchin]

Closing in favor of revisions in #484.