| 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"
python uv_vis_spectrum_simulation.py path/to.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。
