speqtro 0.1.6

Autonomous spectroscopy reasoning agent for chemists.

	SPEQTRO wraps Agentic AI into a CLI tool that helps chemists identify unknown structures from spectroscopic data, predict chemical shifts, search reference databases, and generate reproducible analysis reports — all from the terminal.

Features

• 15 built-in tools across NMR, MS, IR, structure analysis, and database search
• Interactive REPL with slash commands, spectroscopy-themed UI, and conversational analysis
• Web GUI — speqtro web opens a browser interface with chat, verify, predict, and analysis history
• Multi-format input — JCAMP-DX, CSV peak lists, Bruker FID, MestReNova exports, and images
• Vendored ML models — CASCADE (1H, 13C prediction), ChefNMR (structure elucidation), SSIN (IR classification), ICEBERG/ms-pred (MS/MS fragmentation), DP4/DP5 (structure verification)
• One-command weight download — speqtro fetch-weights pulls CASCADE, SSIN, DP5, and ICEBERG from HuggingFace
• Heuristic fallbacks — tools work without ML models using additive increment rules and empirical tables
• Mandatory citations — every result includes method, data sources, and parameters for reproducibility

Requirements

• Python 3.10 – 3.13
• An Anthropic API key for the Claude-powered agent

Installation

pip (recommended)

pip install speqtro

With optional extras

# With RDKit (structure drawing, SMILES validation)
pip install "speqtro[chemistry]"

# With web GUI
pip install "speqtro[web]"

# With MCP server support
pip install "speqtro[mcp]"

# With all ML backends (PyTorch + TensorFlow)
pip install "speqtro[all]"

pipx (isolated environment, no dependency conflicts)

pipx install speqtro

# With extras
pipx install "speqtro[chemistry]"

Development / editable install

git clone https://github.com/OhhMoo/SPEQTRO-Agent.git
cd SPEQTRO-Agent
pip install -e ".[dev,chemistry]"

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Workflow

Step 1 — First-time setup

Run the interactive wizard after installation. It saves your Anthropic API key, lets you choose the Claude model (Opus for best accuracy, Haiku for speed), and verifies your environment.

speqtro setup

Step 2 — Download ML model weights

SPEQTRO ships the vendored model code but not the weights (too large for git). Pull everything from HuggingFace in one command:

speqtro fetch-weights

This downloads CASCADE, SSIN, DP5, and ICEBERG into ~/.speqtro/models/. To download a specific model only:

speqtro fetch-weights --model cascade2    # 13C NMR predictor
speqtro fetch-weights --model iceberg     # MS/MS fragmentation
speqtro fetch-weights --model ssin        # IR functional group classifier
speqtro fetch-weights --model dp5         # Bayesian NMR scoring
speqtro fetch-weights --model cascade1    # 1H NMR GNN
speqtro fetch-weights --model chefnmr    # NMR structure elucidation (S128 variants, ~8.6 GB)

ChefNMR (structure elucidation from NMR) is not on HuggingFace due to licensing. Download the checkpoint from Zenodo and place it in ~/Desktop/chefnmr/ or ~/.speqtro/models/chefnmr/, or configure it explicitly:

speqtro config set chefnmr.checkpoint /path/to/checkpoint.ckpt

Step 3 — Verify your environment

speqtro doctor

This prints a full diagnostic: Python dependencies, loaded tools, ML model weight status (found/missing/path), and API connectivity. Check that CASCADE, SSIN, ICEBERG, and DP5 all show found before running analyses.

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Example Scenario

In the REPL:

speqtro
> I have an unknown compound. 1H NMR in CDCl3: 7.26 (s, 5H), 3.71 (s, 3H), 2.35 (s, 3H).
  13C: 170.5, 55.3, 21.2. What could this be?

The full elucidation pipeline runs: ChefNMR generates candidate SMILES → CASCADE scores each against your 13C data → DP4-heuristic ranks by probability → returns a ranked table of candidates.

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Scenario 2: Multi-spectroscopy elucidation (NMR + IR + MS)

The most powerful mode. You have NMR peaks, an IR spectrum file, and an MS/MS spectrum from LC-MS.

speqtro
> Elucidate this compound:
  1H NMR (CDCl3): 7.35 (m, 5H), 5.12 (s, 2H), 3.72 (s, 3H)
  13C NMR: 171.2, 136.1, 128.5, 128.2, 128.0, 66.8, 52.1
  IR file: /data/compound1.jdx
  MS/MS precursor m/z 180.07, collision energy 20 eV,
  fragment ions: 149.0, 121.0, 105.0, 91.0, 77.0

SPEQTRO orchestrates the full pipeline:

1. SSIN reads the IR file → detects ester C=O, aromatic C-H
2. ChefNMR generates 10 candidate structures from NMR peaks
3. CASCADE predicts 13C shifts for each candidate → computes MAD vs observed
4. DP4-heuristic ranks candidates by NMR probability
5. ICEBERG predicts MS/MS for each candidate → cosine similarity vs your fragment ions
6. Ensemble scoring combines all four evidence streams → final ranked output

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Scenario 3: Predicting spectra before running an experiment

Planning a synthesis and want to know what the product should look like before you make it:

# Predict all spectral handles for a target molecule
speqtro predict h1  --smiles "CC(=O)Oc1ccccc1C(=O)O"
speqtro predict c13 --smiles "CC(=O)Oc1ccccc1C(=O)O"
speqtro predict ir  --smiles "CC(=O)Oc1ccccc1C(=O)O"
speqtro predict ms  --smiles "CC(=O)Oc1ccccc1C(=O)O" --adduct "[M+H]+"

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Reading spectral files directly

SPEQTRO can parse instrument files without manual peak picking:

# Parse a JCAMP-DX NMR file and send to agent
speqtro --file spectrum.jdx "verify against aspirin"

# Parse a Bruker experiment directory
speqtro --file /data/bruker/1 "what functional groups are present?"

# Parse a MestReNova peak export CSV
speqtro --file peaks.csv "elucidate this structure"

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Web GUI

speqtro web

Opens a browser-based interface at http://127.0.0.1:8080 with chat, one-click verify/predict, and a local analysis history log. Requires the web extra:

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ML Model Weights

The vendored model code is included with the package. Weights are downloaded separately using speqtro fetch-weights (HuggingFace) or manually for ChefNMR.

Model	Task	fetch-weights	Config Key	Env Var
CASCADE 1.0	1H NMR prediction (GNN)	--model cascade1	cascade1.model_dir	SPEQ_CASCADE1_DIR
CASCADE 2.0	13C NMR prediction (GNN)	--model cascade2	cascade.model_dir	SPEQ_CASCADE_DIR
SSIN	IR functional group detection	--model ssin	ssin.repo_dir	SPEQ_SSIN_DIR
DP5	Bayesian NMR scoring	--model dp5	dp5.repo_dir	SPEQ_DP5_DIR
ICEBERG	MS/MS fragmentation (DAG GNN)	--model iceberg	mspred.gen_checkpoint	SPEQ_MSPRED_GEN_CKPT
ChefNMR	NMR-to-structure elucidation	--model chefnmr	chefnmr.checkpoint	SPEQ_CHEFNMR_CKPT

All models gracefully fall back to heuristic methods when weights are absent.

ICEBERG uses two checkpoints (generator + intensity predictor). Both are downloaded by fetch-weights --model iceberg into ~/.speqtro/models/iceberg/ and discovered automatically. No manual path configuration required.

ChefNMR downloads the four S128 (smaller) checkpoints covering all model families (NP, SB, US) into ~/.speqtro/models/chefnmr/ and are discovered automatically. To configure a specific checkpoint explicitly:

speqtro config set chefnmr.checkpoint /path/to/checkpoint.ckpt

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Environment Diagnostics

speqtro doctor

Full diagnostic covering: Python dependencies, tool registry, ML model weight status, and Anthropic/PubChem API connectivity.

speqtro pytorch

PyTorch-specific report: version, CUDA/MPS availability, active device, and weight status for SSIN, ICEBERG, and ChefNMR.

speqtro tf

TensorFlow-specific report: version, GPU devices, Keras, h5py, and weight status for CASCADE 1.0 and 2.0.

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MCP Server — Use speqtro from Claude.ai, Cursor, and VSCode

speqtro exposes all its spectroscopy tools as a Model Context Protocol (MCP) server so you can call them directly from Claude.ai, Cursor, or VSCode Copilot Chat without opening a terminal.

Install with MCP support

pip install "speqtro[mcp]"

Available commands

speqtro mcp list-tools                        # Print all tools as MCP JSON schema
speqtro mcp serve --stdio                     # stdio transport (Claude.ai / Cursor / Claude Code)
speqtro mcp serve --http                      # HTTP/SSE transport on 127.0.0.1:8765
speqtro mcp serve --http --host 0.0.0.0 --port 9000   # Custom host/port

Claude Code

claude mcp add speqtro -- speqtro mcp serve --stdio

Claude.ai (Desktop)

Add to your Claude Desktop config (~/Library/Application Support/Claude/claude_desktop_config.json on macOS):

{
  "mcpServers": {
    "speqtro": {
      "command": "speqtro",
      "args": ["mcp", "serve", "--stdio"]
    }
  }
}

Cursor

Add to ~/.cursor/mcp.json:

{
  "mcpServers": {
    "speqtro": {
      "command": "speqtro",
      "args": ["mcp", "serve", "--stdio"]
    }
  }
}

VSCode Copilot Chat

Add to .vscode/mcp.json in your workspace:

{
  "servers": {
    "speqtro": {
      "type": "stdio",
      "command": "speqtro",
      "args": ["mcp", "serve", "--stdio"]
    }
  }
}

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Architecture

CLI (Typer) → Agent Loop (Claude Agent SDK) → Tool Registry → 15 Tool Modules
                                                             → 6 Vendored ML Models
Web GUI (Starlette) → AgentRunner (SSE streaming) → Tool Registry
MCP Server → Tool Registry

Directory Structure

src/speqtro/
├── cli.py                 # Typer entry point + all CLI commands
├── agent/                 # Claude Agent SDK agentic loop
│   ├── loop.py            # Agentic reasoning loop
│   ├── runner.py          # Agent execution (Claude Agent SDK)
│   ├── mcp_server.py      # Model Context Protocol server
│   ├── config.py          # Config (~/.speqtro/config.json)
│   ├── api_check.py       # API connectivity probes
│   └── ...
├── input/                 # Spectral format parsers
│   ├── jcamp.py           # JCAMP-DX
│   ├── csv_peaks.py       # CSV peak lists
│   ├── bruker.py          # Bruker FID
│   ├── autodetect.py      # Format auto-detection
│   └── ...
├── modes/                 # Analysis pipelines
│   ├── verify.py          # VERIFY / EXPLORE pipelines
│   └── pipeline.py        # Full multi-spectroscopy elucidation
├── tools/                 # Tool registry (15 tools)
│   ├── nmr.py             # 1H/13C prediction, JCAMP parsing
│   ├── ms.py              # Exact mass, fragmentation, formula search
│   ├── ir.py              # IR absorption prediction
│   ├── structure.py       # SMILES→formula
│   ├── database.py        # PubChem search
│   ├── cascade.py         # CASCADE 13C predictor
│   ├── chefnmr.py         # ChefNMR elucidation
│   ├── ssin.py            # SSIN IR classifier
│   ├── mspred.py          # ICEBERG MS/MS predictor
│   └── dp5.py             # DP4 structure scoring
├── ui/                    # Terminal interface
│   ├── terminal.py        # Interactive REPL
│   ├── status.py          # Animated thinking spinner
│   └── markdown.py        # Markdown renderer
├── web/                   # Browser-based GUI
│   ├── server.py          # Starlette web server + REST/SSE API
│   ├── leaderboard.py     # SQLite analysis history (~/.speqtro/leaderboard.db)
│   └── static/            # index.html + logo assets
└── vendors/               # Vendored ML model code + weights
    ├── cascade/            # 13C NMR (TensorFlow/kgcnn)
    ├── cascade1/           # 1H NMR (TensorFlow/kgcnn)
    ├── chefnmr/            # Structure elucidation (PyTorch)
    ├── dp5/                # DP4/DP5 scoring (pure SciPy)
    ├── ssin/               # IR classification (PyTorch)
    └── mspred/             # ICEBERG MS/MS fragmentation (PyTorch/DGL)

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Testing

pip install -e ".[dev]"
pytest

34 unit tests cover the heuristic tool suite (NMR prediction, mass calculation, IR absorption, fragmentation, formula search).

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License

MIT — see LICENSE.

Third-Party Notices

SPEQTRO vendors code from several open-source ML projects. See THIRD-PARTY-NOTICES and CITATIONS.md for full attribution.