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.
Preprint publication for concepts implemented within this extension can be found on ChemRxiv
Extension Settings
ibm-materials-notebook.library: Set folder path for workspace /lib folder for importing references.
Known Issues
Member completion suggestion for non-imported polymer graphs requires fixing to provide correct suggestions.
No ability to adjust chemical structure color themes in settings.
Release Notes
v0.1.3
- Enabled workspace storage for persisting experiment outputs
- Enabled adjustment of chemical structure theme
- Added support for adding and validating BigSMILES strings to polymer definitions
v0.1.5
- Re-organization of CMDL language files and VS Code extension package
– Updates to CMDL syntax
— Improved sharing data via `imports`
— Modification to how data is exported from workspaces