pyADMETPredictor 0.1.3

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pyADMETPredictor

Python interface to ADMET Predictor®. Supports both command line and the REST interfaces.

Introduction

To enable the application of various analytical techniques available in the Python ecosystem, we created the pyADMETPredictor module. This simple Python library allows seamless interfacing with the RESTful and command line (CMD) APIs natively exposed by ADMET Predictor. It supports prototyping calls to ADMET Predictor, whether available as an executable or exposed as a RESTful API service. The majority of the functionalities provided by these interfaces can be accessed through pyADMETPredictor. However, as pyADMETPredictor is an evolving project, any potential gaps will be systematically addressed. Currently, pyADMETPredictor is tested with Python interpreter versions 3.9, 3.10, 3.11, and 3.12 on Windows and Linux operating systems.

The pyADMETPredictor is open-source and free-of-charge. However, to launch it with ADMET Predictor® software, the appropriate license for the latter is required.

Installation

The pyADMETPredictor can easily installed either from local file or from the PyPi repository:

pip install path/to/pyADMETPredictor.whl

or

pip install pyADMETPredictor

There pyADMETPredictor has the following dependencies:

• requests
• pandas
• rdkit

All of them are resolved by pip during the installation phase.

Applications

Basic functionalities are explained in the Jupyter notebook:

notebooks/pyADMETPredictor_demo.ipynb

For developers

• All necessary development dependencies are available in the requirements.txt file.
• The tox module is configured to test new builds.
• The development of new functionalities should be reflected in new test cases contained in tests directory.

Preparing the build

• Launching the tests with recreation of the environments:

tox -r

• Launching the tests for selected environment:

tox -e py311

• Creating the build

python -m build

• Uploading the build to test-PyPi

python -m twine upload --repository testpypi dist/build_file.whl

• Uploading the build to real-PyPi (no need to point --repository)

python -m twine upload dist/build_file.whl

• Pushing tags to the remote

git push --tags