# Molclaw Mol Structure Metrics

> Compute a set of molecular structure complexity descriptors for a list of SMILES strings, returning detailed metrics for each molecule including the number of rotatable bonds, total/aromatic/aliphatic/saturated rings, heteroatoms, and bridgehead atoms, as well as the fraction of sp³-hybridized carbon atoms (Fsp³).

- **Type:** Skill
- **Install:** `agentstack add skill-internscience-molclaw-molclaw-mol-structure-metrics`
- **Verified:** Yes — security-reviewed for prompt injection and unsafe behavior
- **Seller:** [InternScience](https://agentstack.voostack.com/s/internscience)
- **Installs:** 0
- **Category:** [Data & Analytics](https://agentstack.voostack.com/c/data-and-analytics)
- **Latest version:** 0.1.0
- **License:** MIT
- **Upstream author:** [InternScience](https://github.com/InternScience)
- **Source:** https://github.com/InternScience/MolClaw/tree/main/skills/L1_tools/molclaw-mol-structure-metrics

## Install

```sh
agentstack add skill-internscience-molclaw-molclaw-mol-structure-metrics
```

Requires the [AgentStack CLI](https://agentstack.voostack.com/docs/cli). Works with Claude Code, Cursor, and any MCP-compatible agent.

## About

# Molecular Structure Properties Calculation

Note: 
- Local files are not directly accessible by the server. Please upload them to the server using `molclaw-file-transfer` before execution. 
- For PDB file inputs, it is recommended to preprocess them using `molclaw-pdbfixer` before execution.
- Please refer to skill `molclaw-scp-server` to complete tool invocation.

The description of tool *calculate_mol_structure_complexity*.

```tex
Compute a set of molecular structure complexity descriptors for each SMILES.
Args:
    smiles_list (List[str]): List of input SMILES strings, (e.g., ["N[C@@H](Cc1ccc(O)cc1)C(=O)O", "CC(C)C1=CC=CC=C1"])
Return:
    status (str): success/error
    msg (str): message
    metrics (List[dict]): List of dict, each containing feature keys.
        --smiles (str): A SMILES string of smiles_list
        --num_rotatable_bonds (int): Number of rotatable bonds
        --num_rings (int): Number of total rings
        --num_aromatic_rings (int): Number of aromatic rings
        --num_aliphatic_rings (int): Number of aliphatic rings
        --num_saturated_rings (int): Number of saturated rings
        --num_heteroatoms (int): Number of heteroatoms
        --fraction_csp3 (float): The fraction of sp³-hybridized carbon atoms (Fsp³)
        --num_bridgehead_atoms (int): Number of bridgehead atoms
```

How to use tool *calculate_mol_structure_complexity*:

```python
response = await client.session.call_tool(
    "calculate_mol_structure_complexity",			
    arguments={
        "smiles_list": smiles_list
    }
)
result = client.parse_result(response)
metrics = result["metrics"]
```

## Source & license

This open-source skill is cataloged on AgentStack and links to its original source — we do not rehost the code.

- **Author:** [InternScience](https://github.com/InternScience)
- **Source:** [InternScience/MolClaw](https://github.com/InternScience/MolClaw)
- **License:** MIT

Install and usage instructions live in the source repository linked above.

## Pricing

- **Free** — Free

## Security capabilities

Automated source analysis of v0.1.0 — what this tool can access:

- **Network access:** no
- **Filesystem access:** no
- **Shell / process execution:** no
- **Environment & secrets:** no
- **Dynamic code execution:** no

*"Yes" means the capability is present in the source — more access means more to trust, not that it is unsafe.*


## Versions

- **0.1.0** — security scan: passed — Imported from the upstream source.

## Links

- Listing page: https://agentstack.voostack.com/l/skill-internscience-molclaw-molclaw-mol-structure-metrics
- Seller: https://agentstack.voostack.com/s/internscience
- Browse the marketplace: https://agentstack.voostack.com/browse

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Listed on AgentStack — the marketplace for AI agent skills and MCP servers. Every listing is security-reviewed. Creators keep 70%.