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CovaSyn Chemistry Tools

covnmr_predict_dept_spectrum

Predict a 13C DEPT-135 or DEPT-90 subspectrum from SMILES.

DEPT edits by multiplicity, which a proton-decoupled 13C spectrum cannot:
135 puts CH and CH3 positive, CH2 NEGATIVE, and drops quaternaries entirely;
90 shows only CH. That is what makes it worth running, and why this is a
separate tool from covnmr_predict_spectrum rather than a nucleus option.

Each returned peak carries `sign` (+1 / -1) and `dept_class` (CH, CH2, CH3),
and the rendered curve carries the sign too -- there is no `intensity` field
on a DEPT peak, the sign is the information.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
smilesYes
api_keyNo
solventNoCDCl3
dept_typeNo135
field_mhzNo
linewidth_hzNo

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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