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@datagrok/helm

v2.6.0

Published

Provides support for HELM notation (importing, detecting, rendering, conversion).

Downloads

488

Readme

HELM

Provides 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

helm-rendering

Features

  • 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)

Advanced features

  • 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: