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feat: include atom shifts in nmrshift predictions #148

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Merged
vcnainala merged 2 commits into from
Oct 2, 2026
Merged

feat: include atom shifts in nmrshift predictions #148

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8aef072
feat: include atom shifts in nmrshift predictions
vcnainala Sep 29, 2026
332c177
refactor(nmrshift): extract prediction shifts helper
hamed-musallam Oct 2, 2026
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15 changes: 14 additions & 1 deletion app/scripts/nmr-cli/src/prediction/engines/nmrshift/nmrshift.engine.ts
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
import type { Options } from 'yargs'
import type { Spectrum } from '@zakodium/nmrium-core'
import https from 'https'
import https from 'node:https'
import axios, { type AxiosResponse } from 'axios'

import { defineEngine } from '../registry.js'
Expand Down Expand Up @@ -63,6 +63,15 @@ function getBaseUrl(): string {
return url
}

function getPredictionShifts(shifts: ShiftsItem[]) {
// NMRShiftDB atom numbers are 1-based and follow openchemlib's addImplicitHydrogens order.
return shifts.map(({ atom, prediction, status }) => ({
atom,
prediction,
status,
}))
}

async function callPredict(
structure: string,
options: {
Expand Down Expand Up @@ -155,6 +164,8 @@ async function predictNMR(

if (!data) continue

const predictionShifts = getPredictionShifts(item.shifts)

const name = crypto.randomUUID()

outputSpectra.push({
Expand All @@ -171,6 +182,8 @@ async function predictNMR(
isFt: true,
name,
nucleus: experimentInfo.nucleus,
// Kept so clients can label atoms and mark the matching peaks.
predictionShifts,
},
} as unknown as Spectrum)
}
Expand Down
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