![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](https://image.slidesharecdn.com/inchiresolver-170321223226/85/InChI-Resolver-7-320.jpg)
InChI Resolver
- 2. Goal making InChI resources on the Web findable, linkable and browsable by a common, unified protocol
- 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. 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. 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. How to link InChI Resources publisher organization InChI resource (web services, URL endpoints) InChI resolver root
- 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
- 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. InChI Resolver Web Resources InChI Resolver Source Code at Github https://github.com/markussitzmann/inchiresolver
- 11. Next Improve Prototype0 (particulary on the description of endpoints) Use of other Linked Data technologies (JSON-LD, RDF, SPARQL, …) Documentation