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pandas · jinzhezenggroup/computational-chemistry-agent-skills

2 skills found.
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1.RDKit Conformer Generator

Generates 3D molecular conformers from SMILES strings or files with RDKit, keeps the lowest-energy one per molecule, and falls back to 2D coordinates when embedding fails.

jinzhezenggroup/computational-chemistry-agent-skills148—~2.4kAutomated safety check: PassLGPL-3.02 days ago
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2.RDKit Descriptors and Fingerprints

Computes RDKit physicochemical descriptors and molecular fingerprints from SMILES through a uv-run CLI script that skips and logs invalid molecules.

jinzhezenggroup/computational-chemistry-agent-skills148—~2.3kAutomated safety check: PassLGPL-3.02 days ago

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