# Molclaw Mol Basic Metrics

> Compute a set of basic molecular properties for a given list of SMILES strings, returning the molecular formula, exact and average molecular weights, counts of heavy and total atoms, number of bonds, valence electrons, and formal charge for each input molecule.

- Skill: `internscience/molclaw-mol-basic-metrics` (Agent Skill)
- Install (CLI): `npx skillmds@latest add internscience/molclaw-mol-basic-metrics`
- Raw SKILL.md: https://api.skillmd.com/api/skills/internscience/molclaw-mol-basic-metrics/raw
- Safety review: pending
- Works with: Claude Code, Claude.ai, OpenAI Codex
- Category: Coding & Dev Tools
- License: MIT license
- Author: internscience (https://skillmd.com/u/internscience)
- Updated: 2026-09-17
- Page: https://skillmd.com/skills/internscience/molclaw-mol-basic-metrics

---


# Molecular Basic 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_basic_info*.

```tex
Compute a set of basic molecular properties 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
        --molecular_formula (str): Molecular formula, e.g. "C9H11NO3"
        --exact_molecular_weight (float): Exact molecular weight
        --molecular_weight (float): Average molecular weight
        --num_heavy_atoms (int): Number of heavy atoms
        --num_atoms (int): Number of total atoms
        --num_bonds (int): Number of bonds
        --num_valence_electrons (int): Number of valence electrons
        --formal_charge (int): Number of formal charge
```

How to use tool *calculate_mol_basic_info*:

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