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CovaSyn Chemistry Tools

by com.covasyn
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covnmr_predict

Predict NMR chemical shifts from SMILES (no spectrum needed), with a per-atom confidence interval. The interval is a heuristic (fixed base width per nucleus, narrowed when HOSE-code statistics are available), not measured against held-out data - treat it as approximate, not calibrated. For planning and comparison before measurement.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
smilesYes
api_keyNo
nucleusNo1H

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
resultYes

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observed

TDQS

Score is being calculated.

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