Skill · em Dados, IA e pesquisa

chembl-database

Query ChEMBL's bioactive molecules and drug discovery data. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki), find inhibitors, perform SAR studies, for medicinal chemistry.

Procedência

Antes de instalar

3 arquivos · 23,7 KB · inclui 1 script que executa: scripts/example_queries.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/chembl-database/.

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

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

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

Codex

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

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

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

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

Antigravity

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

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

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

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

Prévia do SKILL.md

---
name: chembl-database
description: "Query ChEMBL's bioactive molecules and drug discovery data. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki), find inhibitors, perform SAR studies, for medicinal chemistry."
---

# ChEMBL Database

## Overview

ChEMBL is a manually curated database of bioactive molecules maintained by the European Bioinformatics Institute (EBI), containing over 2 million compounds, 19 million bioactivity measurements, 13,000+ drug targets, and data on approved drugs and clinical candidates. Access and query this data programmatically using th…

## When to Use This Skill

This skill should be used when:

- **Compound searches**: Finding molecules by name, structure, or properties
- **Target information**: Retrieving data about proteins, enzymes, or biological targets
- **Bioactivity data**: Querying IC50, Ki, EC50, or other activity measurements
- **Drug information**: Looking up approved drugs, mechanisms, or indications
- **Structure searches**: Performing similarity or substructure searches
- **Cheminformatics**: Analyzing molecular properties and drug-likeness
- **Target-ligand relationships**: Exploring compound-target interactions
- **Drug discovery**: Identifying inhibitors, agonists, or bioactive molecules

## Installation and Setup

### Python Client

The ChEMBL Python client is required for programmatic access:

```bash
uv pip install chembl_webresource_client
```

### Basic Usage Pattern

```python
from chembl_webresource_client.new_client import new_client

# Access different endpoints
…

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