Skill · em Dados, IA e pesquisa

medchem

Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library filtering.

Procedência

Antes de instalar

4 arquivos · 49,5 KB · inclui 1 script que executa: scripts/filter_molecules.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/medchem/.

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

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

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

Codex

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

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

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

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

Antigravity

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

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

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

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

Prévia do SKILL.md

---
name: medchem
description: "Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library filtering."
---

# Medchem

## Overview

Medchem is a Python library for molecular filtering and prioritization in drug discovery workflows. Apply hundreds of well-established and novel molecular filters, structural alerts, and medicinal chemistry rules to efficiently triage and prioritize compound libraries at scale. Rules and filters are context-specific—us…

## When to Use This Skill

This skill should be used when:
- Applying drug-likeness rules (Lipinski, Veber, etc.) to compound libraries
- Filtering molecules by structural alerts or PAINS patterns
- Prioritizing compounds for lead optimization
- Assessing compound quality and medicinal chemistry properties
- Detecting reactive or problematic functional groups
- Calculating molecular complexity metrics

## Installation

```bash
uv pip install medchem
```

## Core Capabilities

### 1. Medicinal Chemistry Rules

Apply established drug-likeness rules to molecules using the `medchem.rules` module.

**Available Rules:**
- Rule of Five (Lipinski)
- Rule of Oprea
- Rule of CNS
- Rule of leadlike (soft and strict)
- Rule of three
- Rule of Reos
…

Ver todo o marketplace