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InChI Resolver

  1. 1. InChI Resolver
  2. 2. Goal making InChI resources on the Web findable, linkable and browsable by a common, unified protocol
  3. 3. Writing a paper draft technical implemention is dependent on many details Web context provides a vast amount of (still fast developing) technologies Make the code/a prototype the documentation depends on many components: web server, database, other infrastructure How to do it?
  4. 4. Postgres 9.5 InChI Resolver Prototype Technology Reverse Proxy (nginx) each box represents a Docker container Postgres with RDKit 9.5 Python/Conda (nginx, Django, RDKit+InChI elastic search Docker virtual network appserver HTTP outside traffic
  5. 5. InChI Resolver Prototype Technology Postgres 9.5 Reverse Proxy (nginx) each box represents a Docker container Postgres with RDKit 9.5 Python/Conda (nginx, Django, RDKit+InChI elastic search Docker virtual network appserver InChI Resolver Prototype0 Django & Django Rest Framework Swagger/OpenAPI HTTP outside traffic HTTP
  6. 6. How to link InChI Resources publisher organization InChI resource (web services, URL endpoints) InChI resolver root
  7. 7. InChI Resolver Data Model inchis organizationspublishers PubChem, ChEMBL, NCI/CADD, FIZ Karlsruhe… endpointsentrypoints PubChem PUG UniChemCIR URLs External InChI Resolvers [CIR] InChIKey to Molfile [UniChem] inchikey_all [PUG] SID to Key URIs String Key browsable, paged index NIH, NLM, NCI, EMBL-EBI, FIZ Karlsruhe … all models support HTTP methods GET, POST, PUT, PATCH, DELETE and OPTIONS (if authenticated) InChI calculator String Key calculates InChI according business rules of the publisher or organization
  8. 8. InChI Resolver Webpage http://www.inchi-resolver.org
  9. 9. InChI Resolver Web Resources InChI Resolver API Root http://prototype0.inchi-resolver.org InChI Resolver Swagger/OpenAPI http://prototype0.inchi-resolver.org/openapi
  10. 10. InChI Resolver Web Resources InChI Resolver Source Code at Github https://github.com/markussitzmann/inchiresolver
  11. 11. Next Improve Prototype0 (particulary on the description of endpoints) Use of other Linked Data technologies (JSON-LD, RDF, SPARQL, …) Documentation

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