Provides support for HELM notation (importing, detecting, rendering, conversion).
npm install @datagrok/helmProvides support for HELM notation
(Hierarchical Editing Language for Macromolecules) -
a single notation that can encode the structure of complex biomolecules including diverse polymers,
non-natural monomers and complex attachment points.
Andrew Skalkin |
issue tracker | beta
* Automatic detection of HELM values in datasets
* Rendering in the spreadsheet
* Editing
* Conversion to SMARTS and MOLBLOCK
* Substructure search
* Similarity search
* Calculators (mol weight, mol formula, extinction coefficient, )
* Data augmentation (show relevant information in the context panel)
* Integration with the HELM2WebService (calculations, images, etc)
* Support for company-specific monomer libraries
* Management tool for monomer libraries (integrated with the security and privileges)
* Similarity and diversity analyses
* HELM space (UMAP or t-SNE based on the distance)
* Activity cliffs analysis (based on the HELM space)
Kudos to Pistoia alliance for open-sourcing the HELM Web Editor
that is used in this integration.
See also: