chemotargets/assay_inspector
A Python package for diagnostic assessment of data consistency in molecular datasets
This tool helps drug discovery scientists and computational chemists rigorously assess the quality and consistency of molecular datasets, especially those related to ADME (Absorption, Distribution, Metabolism, and Excretion) properties. You input a .tsv or .csv file containing molecular SMILES, annotated values (e.g., half-life), and data source references. It generates a diagnostic report with statistical summaries, visualizations, and alerts to highlight outliers, batch effects, and discrepancies, enabling more reliable machine learning models.
No commits in the last 6 months. Available on PyPI.
Use this if you are integrating diverse molecular property datasets for machine learning and need to identify and understand inconsistencies that could compromise your model's predictive accuracy.
Not ideal if you are working with non-molecular datasets or if your primary need is data cleaning and transformation rather than diagnostic assessment of data consistency issues.
Stars
8
Forks
1
Language
Python
License
MIT
Category
Last pushed
Aug 07, 2025
Commits (30d)
0
Dependencies
19
Get this data via API
curl "https://pt-edge.onrender.com/api/v1/quality/ml-frameworks/chemotargets/assay_inspector"
Open to everyone — 100 requests/day, no key needed. Get a free key for 1,000/day.
Higher-rated alternatives
PriorLabs/TabPFN
⚡ TabPFN: Foundation Model for Tabular Data ⚡
pyg-team/pytorch-frame
Tabular Deep Learning Library for PyTorch
NVIDIA-Merlin/NVTabular
NVTabular is a feature engineering and preprocessing library for tabular data designed to...
PriorLabs/tabpfn-extensions
Community extensions for TabPFN - the foundation model for tabular data. Built with TabPFN! 🤗
pytorch-tabular/pytorch_tabular
A unified framework for Deep Learning Models on tabular data