ML workflows for screening degradation-relevant properties of forever chemicals (PFAS)

This module contains functions for the analysis of chemistry data;

This module includes visualizations, feature engineering and model building geared specifically to chemical data

Install

pip install mol_analysis

Relevant Modules

Modules in this notebook include

• descriptors : Module for transforming molecular data into ML compatible data structures
• visualizations : Module for visualizing molecules and molecule descriptors
• transforms : Module for transforming molecules and molecular descriptors
• testdata : Module containing test data (DFT)
• models : Module containing testbed ML models tested on data here

Tutorial Notebook

screenPFASworkflow.ipynb