Skill · em Dados, IA e pesquisa

pytdc

Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction.

Procedência

Origem: davila7/claude-code-templates
Caminho: cli-tool/components/skills/scientific/pytdc
Versão fixada: 57f899e5394bb8ca166f38eacae8f0853cbfe033
Licença: MIT
Espelhado em 25/09/2026
nenhum download no Claude Code Templates (lido em 25/09/2026)

Antes de instalar

7 arquivos · 72,7 KB · inclui 3 scripts que executam: scripts/benchmark_evaluation.py, scripts/load_and_split_data.py, scripts/molecular_generation.py

Instalar na sua CLI

O comando baixa a versão fixada (commit 57f899e) direto da origem, para a pasta que a CLI lê. Precisa de curl (macOS e Linux); no Windows não há comando, porque o Rook Labs é para macOS.

Claude Code

Neste projeto: instala em .claude/skills/pytdc/.

d=".claude/skills/pytdc"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pytdc"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/datasets.md" "$u/references/datasets.md" \
  -o "$d/references/oracles.md" "$u/references/oracles.md" \
  -o "$d/references/utilities.md" "$u/references/utilities.md" \
  -o "$d/scripts/benchmark_evaluation.py" "$u/scripts/benchmark_evaluation.py" \
  -o "$d/scripts/load_and_split_data.py" "$u/scripts/load_and_split_data.py" \
  -o "$d/scripts/molecular_generation.py" "$u/scripts/molecular_generation.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Global: instala em ~/.claude/skills/pytdc/.

d="$HOME/.claude/skills/pytdc"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pytdc"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/datasets.md" "$u/references/datasets.md" \
  -o "$d/references/oracles.md" "$u/references/oracles.md" \
  -o "$d/references/utilities.md" "$u/references/utilities.md" \
  -o "$d/scripts/benchmark_evaluation.py" "$u/scripts/benchmark_evaluation.py" \
  -o "$d/scripts/load_and_split_data.py" "$u/scripts/load_and_split_data.py" \
  -o "$d/scripts/molecular_generation.py" "$u/scripts/molecular_generation.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Codex

Neste projeto: instala em .agents/skills/pytdc/.

d=".agents/skills/pytdc"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pytdc"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/datasets.md" "$u/references/datasets.md" \
  -o "$d/references/oracles.md" "$u/references/oracles.md" \
  -o "$d/references/utilities.md" "$u/references/utilities.md" \
  -o "$d/scripts/benchmark_evaluation.py" "$u/scripts/benchmark_evaluation.py" \
  -o "$d/scripts/load_and_split_data.py" "$u/scripts/load_and_split_data.py" \
  -o "$d/scripts/molecular_generation.py" "$u/scripts/molecular_generation.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Global: instala em ~/.agents/skills/pytdc/.

d="$HOME/.agents/skills/pytdc"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pytdc"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/datasets.md" "$u/references/datasets.md" \
  -o "$d/references/oracles.md" "$u/references/oracles.md" \
  -o "$d/references/utilities.md" "$u/references/utilities.md" \
  -o "$d/scripts/benchmark_evaluation.py" "$u/scripts/benchmark_evaluation.py" \
  -o "$d/scripts/load_and_split_data.py" "$u/scripts/load_and_split_data.py" \
  -o "$d/scripts/molecular_generation.py" "$u/scripts/molecular_generation.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Antigravity

Neste projeto: instala em .agents/skills/pytdc/.

d=".agents/skills/pytdc"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pytdc"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/datasets.md" "$u/references/datasets.md" \
  -o "$d/references/oracles.md" "$u/references/oracles.md" \
  -o "$d/references/utilities.md" "$u/references/utilities.md" \
  -o "$d/scripts/benchmark_evaluation.py" "$u/scripts/benchmark_evaluation.py" \
  -o "$d/scripts/load_and_split_data.py" "$u/scripts/load_and_split_data.py" \
  -o "$d/scripts/molecular_generation.py" "$u/scripts/molecular_generation.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Global: instala em ~/.gemini/antigravity-cli/skills/pytdc/.

d="$HOME/.gemini/antigravity-cli/skills/pytdc"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pytdc"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/datasets.md" "$u/references/datasets.md" \
  -o "$d/references/oracles.md" "$u/references/oracles.md" \
  -o "$d/references/utilities.md" "$u/references/utilities.md" \
  -o "$d/scripts/benchmark_evaluation.py" "$u/scripts/benchmark_evaluation.py" \
  -o "$d/scripts/load_and_split_data.py" "$u/scripts/load_and_split_data.py" \
  -o "$d/scripts/molecular_generation.py" "$u/scripts/molecular_generation.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Peça ao Rook

Já usa o Rook Labs? Cole no chat do Rook: instale a skill https://rooklabs.sh/marketplace/cct.pytdc

Prévia do SKILL.md

---
name: pytdc
description: "Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction."
---

# PyTDC (Therapeutics Data Commons)

## Overview

PyTDC is an open-science platform providing AI-ready datasets and benchmarks for drug discovery and development. Access curated datasets spanning the entire therapeutics pipeline with standardized evaluation metrics and meaningful data splits, organized into three categories: single-instance prediction (molecular/prote…

## When to Use This Skill

This skill should be used when:
- Working with drug discovery or therapeutic ML datasets
- Benchmarking machine learning models on standardized pharmaceutical tasks
- Predicting molecular properties (ADME, toxicity, bioactivity)
- Predicting drug-target or drug-drug interactions
- Generating novel molecules with desired properties
- Accessing curated datasets with proper train/test splits (scaffold, cold-split)
- Using molecular oracles for property optimization

## Installation & Setup

Install PyTDC using pip:

```bash
uv pip install PyTDC
```

To upgrade to the latest version:

```bash
uv pip install PyTDC --upgrade
```

Core dependencies (automatically installed):
- numpy, pandas, tqdm, seaborn, scikit_learn, fuzzywuzzy

Additional packages are installed automatically as needed for specific features.
…

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