Chemistry Query Agent v1.4.0

---

name: chemistry-query

description: Chemistry agent skill for PubChem API queries (compound info/properties, structures/SMILES/images, synthesis routes/references) + RDKit cheminformatics (SMILES to molecule props/logP/TPSA, 2D PNG/SVG viz, Morgan fingerprints, retrosynthesis/BRICS disconnects, multi-step synth planning). Use for chemistry tasks involving compounds, molecules, structures, PubChem data, RDKit analysis, SMILES processing, synthesis routes, retrosynthesis, reaction simulation. Triggers on chemistry, compounds, molecules, chemical data/properties, PubChem, RDKit, SMILES, structures, synthesis, reactions, retrosynthesis, synth plan/route.

---

# Chemistry Query Agent v1.4.0

Overview

Full-stack chemistry toolkit combining PubChem data retrieval with RDKit molecule processing, visualization, analysis, retrosynthesis, and synthesis planning. All outputs are structured JSON for easy downstream chaining. Generates PNG/SVG images on demand.

**Key capabilities:**

Quick Start

# PubChem compound info
exec python scripts/query_pubchem.py --compound "aspirin" --type info

# Molecular properties from SMILES
exec python scripts/rdkit_mol.py --smiles "CC(=O)Oc1ccccc1C(=O)O" --action props

# Retrosynthesis
exec python scripts/rdkit_mol.py --target "CC(=O)Oc1ccccc1C(=O)O" --action retro --depth 2

# Full chain (name → props + draw + retro)
exec python scripts/chain_entry.py --input-json '{"name": "caffeine", "context": "user"}'

Scripts

`scripts/query_pubchem.py`

PubChem REST API queries with automatic name→CID resolution and timeout handling.

--compound <name|CID> --type <info|structure|synthesis|similar> [--format smiles|inchi|image|json] [--threshold 80]

`scripts/rdkit_mol.py`

RDKit cheminformatics engine. Resolves names via PubChem automatically.

--smiles <SMILES> --action <props|draw|fingerprint|similarity|substruct|xyz|react|retro|plan>

| Action | Description | Key Args |

|--------|-------------|----------|

| props | MW, logP, TPSA, HBD, HBA, rotB, aromRings | `--smiles` |

| draw | 2D PNG/SVG (300×300) | `--smiles --output file.png --format png\|svg` |

| retro | BRICS recursive retrosynthesis | `--target <SMILES\|name> --depth N` |

| plan | Multi-step retro route | `--target <SMILES\|name> --steps N` |

| react | Forward reaction via SMARTS | `--reactants "smi1 smi2" --smarts "<SMARTS>"` |

| fingerprint | Morgan fingerprint bitvector | `--smiles --radius 2` |

| similarity | Tanimoto similarity scoring | `--query_smiles --target_smiles "smi1,smi2"` |

| substruct | Substructure matching | `--query_smiles --target_smiles "smi1,smi2"` |

| xyz | 3D coordinates (MMFF optimized) | `--smiles` |

`scripts/chain_entry.py`

Standard agent chain interface. Accepts `{"smiles": "...", "context": "..."}` or `{"name": "...", "context": "..."}`. Returns unified JSON with props, visualization, and retrosynthesis.

python scripts/chain_entry.py --input-json '{"name": "sotorasib", "context": "user"}'

Output schema:

{
  "agent": "chemistry-query",
  "version": "1.4.0",
  "smiles": "<canonical>",
  "status": "success|error",
  "report": {"props": {...}, "draw": {...}, "retro": {...}},
  "risks": [],
  "viz": ["path/to/image.png"],
  "recommend_next": ["pharmacology", "toxicology"],
  "confidence": 0.95,
  "warnings": [],
  "timestamp": "ISO8601"
}

`scripts/templates.json`

21 named reaction templates with SMARTS, expected yields, conditions, and references. Includes: Suzuki, Heck, Buchwald-Hartwig, Grignard, Wittig, Diels-Alder, Click, Sonogashira, Negishi, and more.

Chaining

1. **Name → Full Profile:** `chain_entry.py` with `{"name": "ibuprofen"}` → props + draw + retro

2. **Chemistry → Pharmacology:** Output feeds directly into `pharma-pharmacology-agent`

3. **Retro + Viz:** Get precursors, then draw each one

4. **Suzuki Test:** `--action react --reactants "c1ccccc1Br c1ccccc1B(O)O" --smarts "[c:1][Br:2].[c:3][B]([c:4])(O)O>>[c:1][c:3]"`

Tested With

All features verified end-to-end with RDKit 2024.03+:

| Molecule | SMILES | Tests Passed |

|----------|--------|-------------|

| Caffeine | `CN1C=NC2=C1C(=O)N(C(=O)N2C)C` | info, structure, props, draw, retro, plan, chain |

| Aspirin | `CC(=O)Oc1ccccc1C(=O)O` | info, structure, props, draw, retro, plan, chain |

| Sotorasib | PubChem name lookup | info, structure, props, draw, retro, chain |

| Ibuprofen | PubChem name lookup | info, structure, props, chain |

| Invalid SMILES | `XXXINVALID` | Graceful JSON error |

| Empty input | `{}` | Graceful JSON error |

Resources

Changelog

**v1.4.0** (2026-02-14)

**v1.3.0**

**v1.2.0**