The document outlines the technical implementation of the InChi resolver, aimed at making InChi resources on the web more accessible through a unified protocol. It describes the components needed for the prototype, including various technologies and frameworks such as Postgres, nginx, Django, and Docker. The document also provides links to the API, documentation, and source code for further improvements and integration of linked data technologies.

1. 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

8. InChI Resolver Webpage
http://www.inchi-resolver.org

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