IBM Materials Notebook

Custom notebook extension that utilizes a new domain specific language, Chemical Markdown Language (CMDL), to assist in documentation of experiments for small molecule chemistry and polymer chemistry.

Documentation and features for the extension and CMDL can be found here: https://ibm.github.io/ibm-materials-notebook/

The extension can be found on the VS Code Marketplace: https://marketplace.visualstudio.com/items?itemName=IBMMaterials.ibm-materials-notebook

References

Initial pre-print publication for concepts implemented within this extension can be found on ChemRxiv

Chemical structures are rendered in the notebook extension using a small TypeScript adaptation of SmilesDrawer. The published manuscript of SmilesDrawer can be found here.

Extension Settings

• ibm-materials-notebook.library: Set folder path for workspace /lib folder for importing references.
• ibm-materials-notebook.exp: Set folder path for workspace /exp folder for importing result references from other experiments in same workspace.
• ibm-materials-notebook.output: Set folder path for JSON output of notebook document.

Known Issues

• Member completion suggestion for non-imported polymer graphs requires fixing to provide correct suggestions

Release Notes