Interpretable ADMET analysis with mechanistic reasoning. Maps liabilities to structural causes and biological pathways. Based on CoTox (Park 2025) and DrugR (Liu 2026).
インストールする前に、エージェントに与えられる指示の中身を確認できます。
Standard ADMET prediction tools output scores (e.g., "hERG = 0.85") without explaining why. This skill adds mechanistic reasoning — mapping each ADMET liability to its structural cause, the biological mechanism it affects, and a suggested structural fix.
Based on:
Do NOT use this skill for:
admet-prediction instead)molecular-optimization instead)pip install rdkit-pypi numpy pandas
Generate interpretable ADMET analysis for a molecule:
python scripts/reason_admet.py --smiles "c1ccc(NC(=O)c2ccccc2Cl)cc1" --output report.json
python scripts/reason_admet.py --input compounds.csv --output liability_report.csv
Focus on specific endpoints:
python scripts/reason_admet.py --smiles "CCN1CCCC1" --endpoints hERG,DILI,CYP --output tox_report.json
| Script | Purpose | Key Outputs |
|---|---|---|
reason_admet.py | Full ADMET reasoning with structural explanations | JSON report with liabilities, causes, mechanisms, fixes |
まだレビューはありません。使ってみた感想をお寄せください。
概要と使いどころ
Simplest distributed training API. 4 lines to add distributed support to any PyTorch script. Unified API for DeepSpeed/FSDP/Megatron/DDP. Automatic device placement, mixed precision (FP16/BF16/FP8). Interactive config, single launch command. HuggingFace ecosystem standard.
日本語の概要は準備中です。原文の説明を表示しています。
ADMET property prediction for drug candidates. Full pharmacokinetic panel (Caco-2, PPB, clearance, CYP), toxicity (hERG, AMES, DILI), drug-likeness (Lipinski, QED), using RDKit descriptors and TDC models.
日本語の概要は準備中です。原文の説明を表示しています。
This skill should be used for time series machine learning tasks including classification, regression, clustering, forecasting, anomaly detection, segmentation, and similarity search. Use when working with temporal data, sequential patterns, or time-indexed observations requiring specialized algorithms beyond standard ML approaches. Particularly suited for univariate and multivariate time series analysis with scikit-learn compatible APIs.
日本語の概要は準備中です。原文の説明を表示しています。
Infer gene regulatory networks (GRNs) from gene expression data using scalable algorithms (GRNBoost2, GENIE3). Use when analyzing transcriptomics data (bulk RNA-seq, single-cell RNA-seq) to identify transcription factor-target gene relationships and regulatory interactions. Supports distributed computation for large-scale datasets.
日本語の概要は準備中です。原文の説明を表示しています。
Comprehensive Python library for astronomy and astrophysics. This skill should be used when working with astronomical data including celestial coordinates, physical units, FITS files, cosmological calculations, time systems, tables, world coordinate systems (WCS), and astronomical data analysis. Use when tasks involve coordinate transformations, unit conversions, FITS file manipulation, cosmological distance calculations, time scale conversions, or astronomical data processing.
日本語の概要は準備中です。原文の説明を表示しています。
PyTorch library for audio generation including text-to-music (MusicGen) and text-to-sound (AudioGen). Use when you need to generate music from text descriptions, create sound effects, or perform melody-conditioned music generation.
日本語の概要は準備中です。原文の説明を表示しています。