MolSSI QikProp As A Service

A repository for serving QikProp v3 as a webservice and API access point.

This version of QikProp has been provided by William L. Jorgensen and hosted as a service by the Molecular Sciences Software Institute (MolSSI). To report a problem or suggest improvements, please open an issue on the Project GitHub. Additional features and options will be added over time.

There are two main components for this project:

• A web application where data can be uploaded in the form, and provides the endpoint for the API
• A standalone API wrapper for CLI calls to the service hosted through the web app

Please visit each subproject's folder and to see the documentation for each one.

Webapp Front End

The web application and service can be found at https://qikprop.molssi.org.

CLI and Python Library

The CLI tool and Python Library are downloadable through PyPI or Conda-Forge

conda install -c conda-forge qikpropservice

OR

pip install qikpropservice