Web-services allow advanced users to use part of the OCHEM functionality in their automated workflows, such as KNIME or Pipeline pilot.
OCHEM provides a SOAP web-service that allows to create and apply predictive models as well as to upload data.
WSDL descriptor for the service can be found at
http://ochem.eu/services/ModelService?wsdl for work with model (calculation of models, download of statistics)
http://ochem.eu/services/DataService?wsdl for work with data (creation of baskets, upload,download of records, etc.)
Based on this WSDL, you can assemble your own clients or invoke the web-service via, e.g., KNIME.
Please note, that web-service API can change and you will have to recompile your client.
The functionality exposed via web-services include:
- application of a model for obtaining predictions
- upload of experimental data
- download of model statistics
- creation of a new QSAR model
- deletion of QSAR models
- export of a basket
Some methods exposed via web-service require user authenification (session GUID).
The session GUID can be obtained from OCHEM web site. For this, login to your OCHEM account, go to you account page ("My Account") in the top right corner and copy the session GUID as shown below:
Java client example
Download an exemplary JAVA client
The client's code was automatically generated with Axis WSDL2Java Utility.
Workflow example (using Knime)
KNIME [naim] is a user-friendly graphical workbench for the entire analysis process. You can download a free copy of Knime through its websire (http://www.knime.org/).