@datagrok/chemblbrowser v0.0.1

Chembl Browser

Chembl Browser is a package for the Datagrok platfrom. The goal of the project is to demonstrate opportunities of the platform to build usable apps with a comfortable interface to search and view data. The initial version is based on Chembl Database - ChEMBL is a manually curated database of bioactive molecules with drug-like properties.

The package reinforces following functionality from the original UI:

• View molecules structures (rendered based on canonical smiles) in cards
• Search by
  • Molregno - ChEMBL internal identification given to each compound
  • RO5 Violation
  • MAX phases
  • molecule types - 'Protein', 'Oligonucleotide', 'Unknown', 'Antibody', 'Oligosaccharide', 'Unclassified', 'Enzyme', 'Cell'
  • Subname and Substructure (which can be written in canonical smiles as String or drawed by Datagrok tool ui.moleculeInput)
• Routing system (share URL to reproduce search results)