The mnova-mcp server provides a local MCP interface for MestReNova 15, automating 1D NMR data processing, structural assignment, and workflow orchestration. Key capabilities:
System status (mnova_status): Check MestReNova and bridge readiness, list supported formats, and review workflows.
Process 1D NMR (mnova_process_1d): Load Bruker, Varian/Agilent, or Mnova-readable datasets, apply processing templates, and export auditable spectrum artifacts (peak lists, integrals, etc.).
Prepare for assignment (mnova_prepare_structure_1d): Open a 1D NMR file with a chemical structure (CDX/CDXML), process the spectrum, extract atom metadata and stable peak/multiplet UUIDs, optionally run Mnova Verify, and save a prepared.mnova evidence package.
Apply assignments (mnova_apply_assignments_1d): Validate an assignment plan against the prepared document, link atoms/protons to multiplet UUIDs, add letter labels to structures and peaks, optionally rerun Verify, reject low-confidence assignments by default, and preserve an audit trail of unresolved signals.
Generate synthetic FIDs: Create reproducible 1D NMR FID data with source records and clear attribution.
Manage configuration: Control MestReNova execution paths, workspace, output directories, and bridge script locations.
Click on "Install Server".
Wait a few minutes for the server to deploy. Once ready, it will show a "Started" state.
In the chat, type @ followed by the MCP server name and your instructions, e.g., "@mnova-mcp Process this 1D NMR and prepare the structure for assignment"
That's it! The server will respond to your query, and you can continue using it as needed.
Here is a step-by-step guide with screenshots.
一个面向 MestReNova 15 的本地 STDIO MCP 服务，附带可直接安装的 Codex NMR Skill。它可以处理一维 NMR、导入 ChemDraw 结构、运行 Mnova Verify、将审核过的原子—多重峰指认写回 Mnova，并生成带来源记录的仿真一维 NMR FID。
本项目不包含 MestReNova 本体或许可证。Mnova Verify 功能取决于本地安装与授权。
检查本地 MestReNova 及 MCP 桥接状态。
处理 Bruker、Varian/Agilent 或 Mnova 可读的一维 NMR 数据。
导入 .cdx / .cdxml 等机器可读结构，建立可审计的两阶段指认流程。
在结构上使用小写字母编号，并把对应字母水平放在目标峰正上方。
重叠指认使用 k,l 格式；同一原子的非等价氢可使用 a,d 格式。
默认拒绝低置信度写回，并保留未解决信号的审计记录。
生成可复现、明确标记为 synthetic 的复数 FID 和 Varian/Agilent .fid 数据集。
Related MCP server: scifinder-route-mcp
mnova-mcp/
├─ mnova/bridge.qs # Mnova 15 桥接脚本
├─ src/mnova_mcp/ # Python MCP 服务
├─ tests/ # 单元测试和 STDIO 探针
├─ examples/cases/ # 实测数据、结构和可审计产出
└─ skill/nmr-analyze-simulate/ # 可安装的 Codex SkillWindows 10/11
MestReNova 15.x
Python 3.11 或 3.12
如需 Verify：本地可用的 Mnova Verify/ASV 许可
git clone https://github.com/cyx1874cyx/mnova-mcp.git
cd mnova-mcp
uv sync --extra dev
uv run pytest
uv run mnova-mcpMCP 默认通过 STDIO 运行。可用下面的探针检查握手和工具调用：
uv run python tests/stdio_probe.py变量 | 用途 |
|
|
| 允许 MCP 读写的项目根目录 |
| 任务输出根目录 |
| 传递给 Mnova 的 ASCII 临时桥接目录 |
| 自定义 |
| Mnova 任务超时秒数，默认 300 |
mnova_status
mnova_process_1d
mnova_prepare_structure_1d
mnova_apply_assignments_1d
结构指认采用两阶段流程：
mnova_prepare_structure_1d 读取实测 NMR 和 ChemDraw 结构，输出原子索引、氢位点、multiplet UUID、Verify 信息和 prepared.mnova。
调用方审核 analysis.json，构建 assignment-plan JSON，再调用 mnova_apply_assignments_1d 生成新的 assigned.mnova。
每个要写回的指认都需要独立的小写字母 label：
{
"schema_version": "1.1",
"assignments": [
{
"label": "a",
"atom_index": 4,
"h_index": 1,
"multiplet_uuid": "{uuid-from-analysis}",
"ppm": 3.651,
"range_min_ppm": 3.620,
"range_max_ppm": 3.681,
"confidence": "high",
"evidence": "2H integral, expected OCH2 shift, and consistent splitting"
}
],
"unresolved": []
}将 skill/nmr-analyze-simulate 复制到你的 $CODEX_HOME/skills/ 目录，然后重新加载 Codex。Skill 中的解读、Mnova 指认和仿真规则位于：
skill/nmr-analyze-simulate/SKILL.md
skill/nmr-analyze-simulate/references/
skill/nmr-analyze-simulate/scripts/
DEGMA / CDCl3 / 400 MHz 1H NMR：包含未修改的 Varian/Agilent FID 压缩包、目标结构、独立处理结果、Mnova 两阶段指认文档、最终标峰 PDF、归属表和 Verify 记录。
原始数据、ChemDraw 结构和已准备 Mnova 文档不会被覆盖。
每次运行写入新输出目录。
自动拾峰、自动积分和 Verify 分数只是决策支持，不是结构身份的独立证明。
仿真输出始终保留 synthetic: true、模型哈希、参数和随机种子。
当一维证据不唯一时，应保留 unresolved，并优先建议 COSY、HSQC 或 HMBC。
uv sync --extra dev
uv run pytest
uv run python tests/stdio_probe.pyMIT © 2026 cyx1874cyx
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