Skill · em Dados, IA e pesquisa

pubchem-database

Query PubChem via PUG-REST API/PubChemPy (110M+ compounds). Search by name/CID/SMILES, retrieve properties, similarity/substructure searches, bioactivity, for cheminformatics.

Procedência

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

Antes de instalar

4 arquivos · 44,1 KB · inclui 2 scripts que executam: scripts/bioactivity_query.py, scripts/compound_search.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/pubchem-database/.

d=".claude/skills/pubchem-database"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pubchem-database"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/api_reference.md" "$u/references/api_reference.md" \
  -o "$d/scripts/bioactivity_query.py" "$u/scripts/bioactivity_query.py" \
  -o "$d/scripts/compound_search.py" "$u/scripts/compound_search.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Global: instala em ~/.claude/skills/pubchem-database/.

d="$HOME/.claude/skills/pubchem-database"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pubchem-database"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/api_reference.md" "$u/references/api_reference.md" \
  -o "$d/scripts/bioactivity_query.py" "$u/scripts/bioactivity_query.py" \
  -o "$d/scripts/compound_search.py" "$u/scripts/compound_search.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Codex

Neste projeto: instala em .agents/skills/pubchem-database/.

d=".agents/skills/pubchem-database"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pubchem-database"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/api_reference.md" "$u/references/api_reference.md" \
  -o "$d/scripts/bioactivity_query.py" "$u/scripts/bioactivity_query.py" \
  -o "$d/scripts/compound_search.py" "$u/scripts/compound_search.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Global: instala em ~/.agents/skills/pubchem-database/.

d="$HOME/.agents/skills/pubchem-database"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pubchem-database"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/api_reference.md" "$u/references/api_reference.md" \
  -o "$d/scripts/bioactivity_query.py" "$u/scripts/bioactivity_query.py" \
  -o "$d/scripts/compound_search.py" "$u/scripts/compound_search.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

Antigravity

Neste projeto: instala em .agents/skills/pubchem-database/.

d=".agents/skills/pubchem-database"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pubchem-database"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/api_reference.md" "$u/references/api_reference.md" \
  -o "$d/scripts/bioactivity_query.py" "$u/scripts/bioactivity_query.py" \
  -o "$d/scripts/compound_search.py" "$u/scripts/compound_search.py" \
  -o "$d/LICENSE" "https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/LICENSE"

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

d="$HOME/.gemini/antigravity-cli/skills/pubchem-database"
u="https://raw.githubusercontent.com/davila7/claude-code-templates/57f899e5394bb8ca166f38eacae8f0853cbfe033/cli-tool/components/skills/scientific/pubchem-database"
curl -fsSL --create-dirs \
  -o "$d/SKILL.md" "$u/SKILL.md" \
  -o "$d/references/api_reference.md" "$u/references/api_reference.md" \
  -o "$d/scripts/bioactivity_query.py" "$u/scripts/bioactivity_query.py" \
  -o "$d/scripts/compound_search.py" "$u/scripts/compound_search.py" \
  -o "$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.pubchem-database

Prévia do SKILL.md

---
name: pubchem-database
description: "Query PubChem via PUG-REST API/PubChemPy (110M+ compounds). Search by name/CID/SMILES, retrieve properties, similarity/substructure searches, bioactivity, for cheminformatics."
---

# PubChem Database

## Overview

PubChem is the world's largest freely available chemical database with 110M+ compounds and 270M+ bioactivities. Query chemical structures by name, CID, or SMILES, retrieve molecular properties, perform similarity and substructure searches, access bioactivity data using PUG-REST API and PubChemPy.

## When to Use This Skill

This skill should be used when:
- Searching for chemical compounds by name, structure (SMILES/InChI), or molecular formula
- Retrieving molecular properties (MW, LogP, TPSA, hydrogen bonding descriptors)
- Performing similarity searches to find structurally related compounds
- Conducting substructure searches for specific chemical motifs
- Accessing bioactivity data from screening assays
- Converting between chemical identifier formats (CID, SMILES, InChI)
- Batch processing multiple compounds for drug-likeness screening or property analysis

## Core Capabilities

### 1. Chemical Structure Search

Search for compounds using multiple identifier types:

**By Chemical Name**:
```python
import pubchempy as pcp
compounds = pcp.get_compounds('aspirin', 'name')
compound = compounds[0]
```

**By CID (Compound ID)**:
```python
compound = pcp.Compound.from_cid(2244)  # Aspirin
```
…

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