InternScienceOfficial·26 Agent Skills Included

ChemClaw

Chemistry spectra prediction, structure conversion, and literature data extraction

Predicts NMR, IR, Raman, UV-Vis, MS, and XRD spectra directly from SMILES strings or structure files. Converts between chemical file formats, IUPAC names, SMILES, and molecular images without manual software. Extracts reaction conditions, compound characterization data, and DFT coordinates from chemistry PDFs into structured files. Optimizes molecular geometry and predicts pKa, ADME, and physicochemical properties for faster research workflows.

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npx skills add InternScience/ChemClaw --all -g -y

All Skills in This Repository (26)

Pure Emerald Level Indicators

📦 In Repo

InternScience

boron-nmr-predict

Predict 11B NMR chemical shifts from SMILES using local CPU inference.

gjf-to-xyz

Parse Gaussian gjf input files and convert them to XYZ format.

chem-data-extractor

Extract chemical characterization data from PDFs and Markdown into strict JSON.

ms-spectra-simulation

Predict MS/MS spectra from SMILES via fioRa and save MSP, MGF, and PNG outputs.

surface_tension_predictor

Predict SMILES-based surface tension references using RDKit and Mordred descriptors.

chemical-file-converter

Convert chemical file formats with RDKit or Open Babel.

nmr-prediction

Predict per-atom 1H and 13C NMR chemical shifts from SMILES strings.

pka_predictor

Predict pKa values for small molecules from SMILES inputs.

mineru-pdf-converter

Convert PDF files to Markdown with images, tables, and formulas.

geometry-optimizer

Optimize molecular geometries from SMILES or XYZ inputs using xTB.

uv-vis-spectrum-simulation

Generate UV-Vis spectrum PNGs from SMILES strings via UV-adVISor.

iupac-to-smiles

Convert IUPAC chemical names to SMILES strings via OPSIN.

Official

Advanced

Frequently Asked Questions

FAQPage Schema

How to install ChemClaw?▼

Run `npx skills add InternScience/ChemClaw --all -g -y` in your terminal to install all chemistry skills globally. To install a single skill, use `npx skills add InternScience/ChemClaw --skill mol-3d-viewer`.

How to predict NMR spectra from a SMILES string?▼

Use the nmr-prediction skill for 1H and 13C shifts via the NMRNet deep learning model, or boron-nmr-predict for boron-11 shifts. Both output per-atom ppm values and spectrum images.

Can ChemClaw extract reaction data from chemistry PDFs?▼

Yes. The reaction-data-extraction and chem-data-extractor skills parse PDFs into structured CSV or JSON, capturing catalysts, solvents, yields, NMR data, and HPLC conditions.

Does ChemClaw work with Claude Code and OpenClaw?▼

Yes. All skills follow the standard SKILL.md format and run in Claude Code, OpenClaw, Cursor, and other compatible agent environments.

Can I convert chemical file formats without coding?▼

Yes. Just ask in plain language to convert between XYZ, GJF, MOL, SDF, PDB, and SMILES formats, and the agent runs the chemical-file-converter scripts for you.