Example files to use the API to access SportRM Web.
Each example is available as python script or Jupyter notebook file. One example is available as Knime Workflow file.
- A valid account to SpotRM.
- Windows PC or Linux. Not tested on Mac OS, though it should work there as well, as long as dependencies are supported.
- Written in Python 3 (tested with Python 2).
- Not explicitly required for these particular examples, but if you eventually want to use RDkit, a 'Conda' installation is recommended over a "plain" Python install.
- The Knime example does not require Python. Version 4.x is preferred, though V3.x should work as well (not tested). Knime 5.x hasn't been tested.
For a regular Python installation, use
python -m pip install requests
python -m pip install python-dotenv
In case of Conda, use
conda install -c anaconda requests
conda install -c conda-forge python-dotenv
The dot-env is optional, but recommended for safer handling of username and passwords.
An example .env file (called ".example_env) is included, rename it to .env and change the content appropriately.
Should you want to use Jupyter notebook, please see Jupyter homepage for installation
Knime Version 4.x (dowloadable here) will automatically detect any missing nodes and suggest to download those.
- API_Manual_and_examples.ipynb: A Jupyter notebook (iPython) explaining authentication & get/post requests including the examples available here as separate python files (which in themselves are less descriptive than this notebook). Can be viewed directly on GitHub.
basicExample.knwf example workflows for graphical data science platform Knime. Download this file and use "File->Import" in Knime. Knime will notify of any missing nodes and offer to download them. Written for Knime V4.1 and greater. Should work in versions 3.7.x.
basicExample (.py / .ipynb) Python based code examples.
getImage (.py / .ipynb) Python script illustrating how to retrieve a image of your query smiles highlighted with the alert substructure. The image is retrieved as file. In the Jupyter notebook the image file is also displayed within the notebook.
useToken (.py / .ipynb) Python script illustrating how to get an authorisation token and use it to search for alerts and retrieve the drug information on the alerts found.
The software is licensed under the BSD3-Clause License (see LICENSE file), and is free and provided as-is.
For questions or suggestions, please use the GIT feedback channels or mail to Awametox support (found on the homepage).