The Agent Skills Directory

[EXTERNAL_DOWNLOADS]: The skill communicates with the established academic service nmrdb.org (EPFL) via its SPINUS predictor endpoint. This network operation is limited to sending molecular structure data (Molfiles) for the purpose of spectrum prediction and does not involve the transmission of sensitive system information or credentials.
[SAFE]: The Python script predict_nmr.py employs industry-standard libraries such as rdkit and nmrsim. Molecular inputs (SMILES) are validated by RDKit's parser before any network or simulation tasks are performed, effectively mitigating potential injection attacks through malformed chemical strings.
[SAFE]: Output file paths are constructed using sanitized versions of user-provided names, employing a regular expression ([^\w\-]) to prevent path traversal or shell injection vulnerabilities.

chem-nmr-predict