uv-vis-spectrum-simulation

name	uv-vis-spectrum-simulation
description	UV-Vis spectrum from SMILES via UV-adVISor (https://spectra.collaborationspharma.com/). Input SMILES, auto-fetch, plot PNG.

UV-Vis Spectrum Simulation Skill

When to use this

Use this skill when the user provides SMILES and wants:

• Predicted UV-Vis spectrum (400-700 nm)
• Publication-ready PNG plot
• No manual website steps — script fetches from UV-adVISor automatically

Inputs

• SMILES string (e.g. CCO for ethanol)
• Or CSV file path (if previously exported)

Outputs

• /tmp/chemclaw/uv_vis_spectrum.png — spectrum plot

New environment (from zero)

• 仅需 Python 3.8+（建议 3.10–3.12），无需额外 pip 套件。
• 需可连外网（脚本会 POST 到 UV-adVISor）。
• 脚本目前预设即停用 SSL 凭证验证，以避免 macOS / Python 组合下的 CERTIFICATE_VERIFY_FAILED。

cd uv-vis-spectrum-simulation
python uv_vis_spectrum_simulation.py CCO

How to use

cd uv-vis-spectrum-simulation
python uv_vis_spectrum_simulation.py CCO
python uv_vis_spectrum_simulation.py "c1ccc2ccccc2c1"  # naphthalene
python uv_vis_spectrum_simulation.py path/to.csv       # or from CSV

Optional

cd uv-vis-spectrum-simulation
python uv_vis_spectrum_simulation.py CCO --output /tmp/chemclaw/ethanol_uv.png

Dependencies

• None（仅标准库：urllib, re, base64）

Notes

• UV-adVISor: ML model at spectra.collaborationspharma.com
• Script POSTs SMILES → "Plot graph online" → extracts PNG from HTML → saves
• Requires network connection
• 脚本预设使用 insecure SSL context，以绕过本机 CERTIFICATE_VERIFY_FAILED 问题。