Free-Wilson Analysis

A Free-Wilson tool with automatic core perception and linear regression.

Core perception is currently done using two strategies.

1. Topological Maximum Common Substructure (MCS) i.e. comparing unlabelled graphs
2. Fragmentation using a SMARTS pattern.

R-group decomposition is done using the respective code in RDKit. Linear regression is based on the Fujita-Ban method defining the compound with the lowest mass weight residues as the reference. Various linear regressors are available.

Installation

Create a suitable Python environment with Python >= 3.10 using e.g. conda or mamba. Then install the software from the repository

pip install .

Test the tool was installed correctly

fwanalysis -h

Web service

A web service creating a very simple graphical user interface is available in service/ and can be started with e.g.

uvicorn main:app --host 0.0.0.0

Note, you may want to limit the IP address range the server is listening to i.e. replacing 0.0.0.0 with a suitable IP address.

Notebook

A notebook querying the web service above is available in notebooks/. The Python file(s) in that directory need to be converted e.g.

jupytext -o web_demo.ipynb web_demo.py