feat: predict carbon from molfile

src/component/modal/PredictSpectraModal.tsx

@@ -75,12 +75,12 @@ const FREQUENCIES: Array<{ key: number; value: number; label: string }> = [
 ];
 
 const INITIAL_VALUE = {
-  '1h': { from: -1, to: 12 },
-  '13c': { from: -5, to: 220 },
+  '1H': { from: -1, to: 12 },
+  '13C': { from: -5, to: 220 },
   frequency: 400,
   spectra: {
-    '1h': true,
-    '13c': false,
+    '1H': true,
+    '13C': false,
     cosy: false,
     hsqc: false,
     hmbc: false,
@@ -147,13 +147,13 @@ function PredictSpectraModal({
             <IsotopesViewer value="1H" className="custom-label" />
             <FormikInput
               label="From"
-              name="1h.from"
+              name="1H.from"
               type="number"
               style={{ label: { padding: '0 10px 0 0' } }}
             />
             <FormikInput
               label="To"
-              name="1h.to"
+              name="1H.to"
               type="number"
               style={{ label: { padding: '0 10px' } }}
             />
@@ -162,13 +162,13 @@ function PredictSpectraModal({
             <IsotopesViewer value="13C" className="custom-label" />
             <FormikInput
               label="From"
-              name="13c.from"
+              name="13C.from"
               type="number"
               style={{ label: { padding: '0 10px 0 0' } }}
             />
             <FormikInput
               label="To"
-              name="13c.to"
+              name="13C.to"
               type="number"
               style={{ label: { padding: '0 10px' } }}
             />
@@ -181,12 +181,12 @@ function PredictSpectraModal({
             style={{ justifyContent: 'space-between' }}
           >
             <div className="row">
-              <FormikCheckBox name="spectra.1h" />
+              <FormikCheckBox name="spectra.1H" />
               <IsotopesViewer value="1H" className="nucleus-label" />
             </div>
             <div className="row">
-              <FormikCheckBox disabled name="spectra.13c" />
-              <IsotopesViewer value="13C" className="nucleus-label disabled" />
+              <FormikCheckBox name="spectra.13C" />
+              <IsotopesViewer value="13C" className="nucleus-label" />
             </div>
             <div className="row">
               <FormikCheckBox disabled name="spectra.cosy" />

src/component/reducer/Reducer.ts

@@ -1,8 +1,7 @@
 import { Draft, produce } from 'immer';
 import { buildCorrelationData, Types } from 'nmr-correlation';
-import { predictProton } from 'nmr-processing';
-import OCL from 'openchemlib/full';
 
+import predictSpectrum from '../../data/PredictionManager';
 import * as SpectraManager from '../../data/SpectraManager';
 import { Range } from '../../data/data1d/Spectrum1D';
 import migrateData from '../../data/migration';
@@ -254,9 +253,12 @@ export function dispatchMiddleware(dispatch) {
         break;
       }
       case types.PREDICT_SPECTRA: {
-        const molecule = OCL.Molecule.fromMolfile(action.payload.mol.molfile);
-        void predictProton(molecule, {}).then((result) => {
-          action.payload.fromMolfile = result;
+        const {
+          mol: { molfile },
+          options,
+        } = action.payload;
+        void predictSpectrum(molfile, options).then((result) => {
+          action.payload.data = result;
           action.payload.usedColors = usedColors;
           dispatch(action);
         });
@@ -413,7 +415,7 @@ function innerSpectrumReducer(draft: Draft<State>, action) {
       return MoleculeActions.deleteMoleculeHandler(draft, action);
 
     case types.PREDICT_SPECTRA:
-      return MoleculeActions.predictSpectraFromMolculeHandler(draft, action);
+      return MoleculeActions.predictSpectraFromMoleculeHandler(draft, action);
 
     case types.SET_CORRELATIONS_MF:
       return CorrelationsActions.handleSetMF(draft, action.payload);

src/component/reducer/actions/MoleculeActions.ts

@@ -13,7 +13,6 @@ import { DISPLAYER_MODE } from '../core/Constants';
 import { handleUnlinkRange } from './RangesActions';
 import { setActiveTab } from './ToolsActions';
 import { handleUnlinkZone } from './ZonesActions';
-import { setZoom } from './Zoom';
 
 function addMoleculeHandler(draft: Draft<State>, molfile) {
   MoleculeManager.addMolfile(draft.molecules, molfile);
@@ -38,28 +37,32 @@ function deleteMoleculeHandler(draft: Draft<State>, action) {
   draft.molecules.splice(moleculeIndex, 1);
 }
 
-function predictSpectraFromMolculeHandler(draft: Draft<State>, action) {
-  const { fromMolfile, options, usedColors } = action.payload;
-  const { x, y } = signalsToXY(fromMolfile.signals, {});
-  let id: any = null;
-  if (options.spectra['1h']) {
-    const datum = initiateDatum1D(
-      {
-        data: { x, im: null, re: y },
-        info: { nucleus: '1H' },
-      },
-      usedColors,
-    );
-    id = datum.id;
-    datum.ranges.values = mapRanges(fromMolfile.ranges, datum);
-    updateIntegralRanges(datum);
-    draft.data.push(datum);
-    const activeSpectrum = { id, index: draft.data.length - 1 };
-    draft.tabActiveSpectrum['1H'] = activeSpectrum;
-    draft.activeSpectrum = activeSpectrum;
+function predictSpectraFromMoleculeHandler(draft: Draft<State>, action) {
+  const { data, options, usedColors } = action.payload;
+
+  for (const predictedDatum of data) {
+    const { nucleus, signals, ranges } = predictedDatum;
+    if (['1H', '13C'].includes(nucleus)) {
+      const { x, y } = signalsToXY(signals, { ...options[nucleus] });
+      const datum = initiateDatum1D(
+        {
+          data: { x, im: null, re: y },
+          info: { nucleus },
+        },
+        usedColors,
+      );
+      datum.ranges.values = mapRanges(ranges, datum);
+      updateIntegralRanges(datum);
+      draft.data.push(datum);
+
+      draft.tabActiveSpectrum[nucleus] = {
+        id: datum.id,
+        index: draft.data.length - 1,
+      };
+    }
   }
+
   setActiveTab(draft);
-  setZoom(draft, 0.9, id);
 
   draft.isLoading = false;
 }
@@ -68,5 +71,5 @@ export {
   addMoleculeHandler,
   setMoleculeHandler,
   deleteMoleculeHandler,
-  predictSpectraFromMolculeHandler,
+  predictSpectraFromMoleculeHandler,
 };

src/data/PredictionManager.ts

@@ -0,0 +1,42 @@
+import { predictProton as predictProtonSpectrum } from 'nmr-processing';
+import OCL from 'openchemlib/full';
+
+const baseURL = 'https://nmr-prediction.service.zakodium.com';
+
+async function predictCarbon(molfile: string): Promise<any> {
+  const response = await fetch(`${baseURL}/v1/predict/carbon`, {
+    headers: {
+      accept: 'application/json',
+      'content-type': 'application/json',
+    },
+    body: JSON.stringify({ molfile }),
+    method: 'POST',
+  });
+  return (await response.json()).data;
+}
+
+async function predictProton(molfile: string): Promise<any> {
+  const molecule = OCL.Molecule.fromMolfile(molfile);
+  return predictProtonSpectrum(molecule, {});
+}
+
+export default async function predictSpectrum(molfile: string, options) {
+  const promises: any = [];
+  if (options.spectra['1H']) {
+    const promises1H = predictProton(molfile).then((result) => ({
+      nucleus: '1H',
+      ...result,
+    }));
+    promises.push(promises1H);
+  }
+
+  if (options.spectra['13C']) {
+    const promises13C = predictCarbon(molfile).then((result) => ({
+      nucleus: '13C',
+      ...result,
+    }));
+    promises.push(promises13C);
+  }
+
+  return Promise.all(promises);
+}