bio-admet-prediction skillA
bio-admet-prediction is agent-read markdown (skill) from pku-yuangroup/openai4s: Predicts ADMET properties using ADMETlab 3.0 (119 platform features, including 77 prediction models with modeled-endpoint uncertainty), ADMET-AI, DeepChem MolNet, and chemprop D-MPNN with explicit handling of OECD QSAR principles, applicability domain assessment, calibration, hERG/CYP/AMES endpoints, and PAINS / Lipinski / Ro5 / Veber / BBB druglikeness filters. Use when filtering compounds for drug-likeness, prioritizing leads by predicted safety, or building an in-house ADMET QSAR model..
Indexed from public GitHub and served as immutable, content-addressed versions. Install it pinned to an exact SHA-256 with the mdr CLI, and every file is verified against the hash recorded here before it reaches your agent. The deterministic audit below grades the latest version, and the same file always earns the same grade.
What the file says
## Version Compatibility Reference examples tested with: RDKit 2024.09+, requests 2.31+, DeepChem 2.8+, chemprop 2.0+ (note major API change from 1.x), admet-ai 1.3+, pandas 2.2+. Before using code patterns, verify installed versions match. If versions differ: - Python: `pip show <package>` then `help(module.function)` to check signatures If code throws ImportError, AttributeError, or TypeError, introspect the installed package and adapt the example to match the actual API rather than retrying. # ADMET Prediction Predict absorption, distribution, metabolism, excretion, and toxicity properties of drug candidates. ADMET prediction underpins lead selection and de-risking; calibrated, applicability-domain-aware predictions distinguish a working filter from a costly false-confidence rejection. Modern best practice combines online services (ADMETlab 3.0 with uncertainty estimates), open-source models (chemprop D-MPNN), and rule-based filters (Lipinski / Veber / BBB heuristics) -- each with known failure modes. For PAINS / Brenk / structural alerts, see `chemoinformatics/substructure-search`. For QSAR model building from in-house data, see `chemoinformatics/qsar-modeling`. …
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How to install
mdr add pku-yuangroup/openai4s/bio-admet-prediction@git:20260821.2d1b678mdr add pku-yuangroup/openai4s/bio-admet-prediction@sha256:cab838705744d472Pin to a label to follow the author's releases, or to a sha256 to freeze the exact bytes forever. Either way the resolved hash is written to mdr.lock, and mdr install reproduces it on any machine.
[](https://markdownregistry.com/a/art_2lbt6ss5uk77io3y)
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Audit of the latest version
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Source
pku-yuangroup/openai4s · 586 stars · license MIT · pushed 2026-09-23 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_2lbt6ss5uk77io3y GET https://markdownregistry.com/api/v1/resolve?ref=pku-yuangroup/openai4s/bio-admet-prediction GET https://markdownregistry.com/api/v1/blob/cab838705744d472c4a3fbe4148e0e8bed535226f6c0936810145f78087cae81
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