Chemical ID Conversion Tool

This is a service that provides a REST Api to convert between different chemical notations / Ids.

Running the service

The easiest way to run the service is to use docker. Either build the container yourself like this:

Setup the docker container

docker build -t chemidconvert .

Or get the latest version from our douglas connect repository (if you have configured gcloud and have access to our docker registry):

gcloud docker pull eu.gcr.io/douglasconnect-docker/chemidconvert:latest

Running the docker container

docker run -it -p 8080:8080 eu.gcr.io/douglasconnect-docker/chemidconvert

Using the Api

To see what operations are currently supported, consult the swagger api file. The url will then be: (HOSTNAME is either localhost if running docker locally on linux or the ip of your docker-machine if running locally on windows/osx)

http://HOSTNAME:8080/v1/smiles/to/inchi?smiles=CCO

Generating Documentation

To update the documentation you need bootprint:

npm install -g bootprint bootprint-openapi

Then run it like this:

bootprint openapi swagger.yaml api-docs