README_en.md

StructuredSearch

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Searching compound information from molecular structures using the Marvin JS molecular sketch panel and webservices

Powered by Chemaxon

Dependencies

• Data source
  • pubchem
• Molecular image recognition
  • molscribe
• Short link service
  • cloudflare
  • netlify + neon

Search target

Tip

DrugBank exact and Wikipedia jump links from PubChem JSON

• nmrdb
• pubchem
• wikipedia
• drugbank

Demo

Functionality

• Real-time conversion of SMILES and mol
• URL input
  • SMILES https://structuredsearch.pages.dev/?smiles=CCCCCCCCC=O
  • CAS https://structuredsearch.pages.dev/?cas=124-19-6
• Example:
  • Benzyl titanium
  • Quinine
  • Norfloxacin
• Image Convert molecular images to SMILES
• Clear
• Copy
• Get:
  • CAS
  • Name IUPACName
    • If the compound exists in the PubChem database, it is acquire directly
    • If the compound does not exist in the PubChem database, it is obtained through Marvin JS's naming service
  • Formula Molecular Formula
  • Link Short SMILES Link
  • CAS Link
• HNMR
• PubChem
• Wikipedia
• DrugBank
  • exact
  • fuzzy Fuzzy, structural and similar search

Other versions

• Version based on external web services cloudflare pages / netlify pages
• Version based on internal web services cloudflare pages / netlify pages

More

• KetcherSearch - Pure front-end implementation of SMILES⇄mol based on Ketcher Searching for compound information from molecular structures