admet-prediction

Turn a set of structures into absorption, distribution, metabolism, excretion, and toxicity estimates with ADMET-AI, and read them as a developability verdict rather than a table of numbers. Use this skill to run batch prediction over a library, interpret each endpoint against its DrugBank-approved percentile, and flag the liabilities that stop a series — hERG blockade, CYP inhibition, poor Caco-2 permeability, high clearance, and plasma protein binding. Also trigger on ADMET-AI, admet_ai, Chemprop-RDKit, hERG liability, CYP3A4 inhibition, Caco-2, bioavailability prediction, or developability triage.

Version

1.0

License

MIT

Compatibility

Requires Python 3.10+. The bundled scripts chunk input and parse ADMET-AI CSV output with the standard library only. Generating predictions needs admet-ai 2.0+ (pip, requires-python >=3.11, MIT) plus chemprop and RDKit; models download on first use. CPU is adequate for thousands of molecules.