nmr-processing 7.0.1 → 7.3.0

package/lib-esm/assignment/get1HAssignments.js.map

@@ -1 +1 @@
-{"version":3,"file":"get1HAssignments.js","sourceRoot":"","sources":["../../src/assignment/get1HAssignments.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,iCAAiC,EAAE,MAAM,mBAAmB,CAAC;AAGtE,OAAO,EACL,aAAa,GAEd,MAAM,6BAA6B,CAAC;AAIrC,OAAO,EAAE,gBAAgB,EAAmB,MAAM,0BAA0B,CAAC;AAC7E,OAAO,UAAU,MAAM,oBAAoB,CAAC;AAO5C,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAID,SAAS,mBAAmB,CAC1B,MAAkB;IAElB,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS,EAAE;YACnC,MAAM,IAAI,KAAK,CAAC,qCAAqC,CAAC,CAAC;SACxD;KACF;AACH,CAAC;AAkCD,MAAM,CAAC,KAAK,UAAU,gBAAgB,CACpC,MAAkB,EAClB,QAAkB,EAClB,UAAmC,EAAE;IAErC,IAAI,EACF,eAAe,EACf,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,iCAAiC,CAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,aAAa,CAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,MAAM,CAAC,CAAC;IAC5B,mBAAmB,CAAC,aAAa,CAAC,CAAC;IAEnC,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,EAAE,EAAE,GAAG,UAAU,EAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,gBAAgB,CAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,IAAI;KAChC,CAAC,CAAC;AACL,CAAC"}
+{"version":3,"file":"get1HAssignments.js","sourceRoot":"","sources":["../../src/assignment/get1HAssignments.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,iCAAiC,EAAE,MAAM,mBAAmB,CAAC;AAGtE,OAAO,EACL,aAAa,GAEd,MAAM,6BAA6B,CAAC;AAIrC,OAAO,EAAE,gBAAgB,EAAqB,MAAM,0BAA0B,CAAC;AAC/E,OAAO,UAAU,MAAM,oBAAoB,CAAC;AAO5C,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAID,SAAS,mBAAmB,CAC1B,MAAkB;IAElB,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS,EAAE;YACnC,MAAM,IAAI,KAAK,CAAC,qCAAqC,CAAC,CAAC;SACxD;KACF;AACH,CAAC;AAkCD,MAAM,CAAC,KAAK,UAAU,gBAAgB,CACpC,MAAkB,EAClB,QAAkB,EAClB,UAAmC,EAAE;IAErC,IAAI,EACF,eAAe,EACf,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,iCAAiC,CAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,aAAa,CAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,MAAM,CAAC,CAAC;IAC5B,mBAAmB,CAAC,aAAa,CAAC,CAAC;IAEnC,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,EAAE,EAAE,GAAG,UAAU,EAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,gBAAgB,CAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,IAAI;KAChC,CAAC,CAAC;AACL,CAAC"}

package/lib-esm/assignment/getAssignments.js

@@ -0,0 +1,37 @@
+import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
+import { buildAssignments, } from './utils/getAssignment/buildAssignments';
+import { checkIDs } from './utils/getAssignment/checkIDs';
+import { getTargetsAndCorrelations } from './utils/getAssignment/getTargetsAndCorrelations';
+import getWorkFlow from './utils/getAssignment/getWorkFlow';
+export async function getAssignments(input, options = {}) {
+    let { restrictionByCS = {}, justAssign, minScore = 1, maxSolutions = 10, nbAllowedUnAssigned, timeout = 6000, predictionOptions = {}, predictions = {}, correlation: correlationOptions = {}, } = options;
+    const { tolerance = { H: 0.2, C: 1 }, useChemicalShiftScore = false, chemicalShiftRestriction = true, } = restrictionByCS;
+    const molecule = input.molecule;
+    if (!molecule)
+        throw new Error('It is needed a molecule to assign');
+    molecule.addImplicitHydrogens();
+    addDiastereotopicMissingChirality(molecule);
+    const spectra = checkIDs(input.spectra);
+    const { targets, correlations } = getTargetsAndCorrelations(spectra, correlationOptions);
+    const { assignmentOrder } = getWorkFlow(correlations, justAssign);
+    const solutions = await buildAssignments({
+        restrictionByCS: {
+            tolerance,
+            useChemicalShiftScore,
+            chemicalShiftRestriction,
+        },
+        spectra,
+        molecule,
+        timeout,
+        minScore,
+        maxSolutions,
+        assignmentOrder,
+        nbAllowedUnAssigned,
+        correlations,
+        targets,
+        predictionOptions,
+        predictions,
+    });
+    return solutions;
+}
+//# sourceMappingURL=getAssignments.js.map

package/lib-esm/assignment/getAssignments.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"getAssignments.js","sourceRoot":"","sources":["../../src/assignment/getAssignments.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,iCAAiC,EAAE,MAAM,mBAAmB,CAAC;AAQtE,OAAO,EAEL,gBAAgB,GAEjB,MAAM,wCAAwC,CAAC;AAChD,OAAO,EAAE,QAAQ,EAAE,MAAM,gCAAgC,CAAC;AAC1D,OAAO,EAAE,yBAAyB,EAAE,MAAM,iDAAiD,CAAC;AAC5F,OAAO,WAAW,MAAM,mCAAmC,CAAC;AA2E5D,MAAM,CAAC,KAAK,UAAU,cAAc,CAClC,KAA6B,EAC7B,UAAiC,EAAE;IAEnC,IAAI,EACF,eAAe,GAAG,EAAE,EACpB,UAAU,EACV,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,EACnB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,EACtB,WAAW,GAAG,EAAE,EAChB,WAAW,EAAE,kBAAkB,GAAG,EAAE,GACrC,GAAG,OAAO,CAAC;IAEZ,MAAM,EACJ,SAAS,GAAG,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,CAAC,EAAE,EAC5B,qBAAqB,GAAG,KAAK,EAC7B,wBAAwB,GAAG,IAAI,GAChC,GAAG,eAAe,CAAC;IAEpB,MAAM,QAAQ,GAAG,KAAK,CAAC,QAAQ,CAAC;IAEhC,IAAI,CAAC,QAAQ;QAAE,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;IAEpE,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,iCAAiC,CAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,QAAQ,CAAC,KAAK,CAAC,OAAO,CAAC,CAAC;IAExC,MAAM,EAAE,OAAO,EAAE,YAAY,EAAE,GAAG,yBAAyB,CACzD,OAAO,EACP,kBAAkB,CACnB,CAAC;IACF,MAAM,EAAE,eAAe,EAAE,GAAG,WAAW,CAAC,YAAY,EAAE,UAAU,CAAC,CAAC;IAElE,MAAM,SAAS,GAAG,MAAM,gBAAgB,CAAC;QACvC,eAAe,EAAE;YACf,SAAS;YACT,qBAAqB;YACrB,wBAAwB;SACzB;QACD,OAAO;QACP,QAAQ;QACR,OAAO;QACP,QAAQ;QACR,YAAY;QACZ,eAAe;QACf,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,iBAAiB;QACjB,WAAW;KACZ,CAAC,CAAC;IAEH,OAAO,SAAS,CAAC;AACnB,CAAC"}

package/lib-esm/assignment/utils/buildAssignments.js.map

@@ -1 +1 @@
-{"version":3,"file":"buildAssignments.js","sourceRoot":"","sources":["../../../src/assignment/utils/buildAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,OAAO,MAAM,aAAa,CAAC;AAIlC,OAAO,EAAE,4BAA4B,EAAE,MAAM,gCAAgC,CAAC;AAC9E,OAAO,EAAE,cAAc,EAAE,MAAM,kBAAkB,CAAC;AAGlD,MAAM,UAAU,GAAG,CAAC,CAAqB,EAAE,CAAqB,EAAE,EAAE;IAClE,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;AAC3B,CAAC,CAAC;AAkCF,MAAM,CAAC,KAAK,UAAU,gBAAgB,CAAC,KAA4B;IACjE,MAAM,EACJ,eAAe,GAAG,EAAE,EACpB,yBAAyB,EACzB,OAAO,EACP,QAAQ,EACR,mBAAmB,EACnB,YAAY,EACZ,OAAO,EACP,aAAa,GACd,GAAG,KAAK,CAAC;IAEV,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,qBAAqB,GAAG,KAAK,EAC7B,wBAAwB,GAAG,IAAI,GAChC,GAAG,eAAe,CAAC;IAEpB,IAAI,IAAI,GAAG,IAAI,IAAI,EAAE,CAAC;IACtB,IAAI,SAAS,GAAG,IAAI,CAAC,OAAO,EAAE,CAAC;IAE/B,IAAI,KAAK,GAAuB;QAC9B,SAAS,EAAE,IAAI,OAAO,CAAC,UAAU,CAAC;QAClC,UAAU,EAAE,CAAC;KACd,CAAC;IAEF,IAAI,QAAQ,GAAG,aAAa,CAAC,MAAM,CAAC;IACpC,MAAM,WAAW,GAA6B,EAAE,CAAC;IAEjD,KAAK,IAAI,UAAU,IAAI,aAAa,EAAE;QACpC,MAAM,KAAK,GAAG,UAAU,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QACnC,MAAM,KAAK,GAAG,UAAU,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAClC,WAAW,CAAC,KAAK,CAAC,GAAG;YACnB,GAAG,UAAU;YACb,UAAU,EAAE,KAAK;YACjB,YAAY,EAAE,UAAU,CAAC,OAAO;SACjC,CAAC;KACH;IAED,MAAM,qBAAqB,GAAG,4BAA4B,CAAC;QACzD,eAAe,EAAE;YACf,SAAS;YACT,qBAAqB;YACrB,wBAAwB;SACzB;QACD,yBAAyB;QACzB,WAAW;QACX,OAAO;KACR,CAAC,CAAC;IAEH,MAAM,2BAA2B,GAAG,MAAM,CAAC,IAAI,CAAC,qBAAqB,CAAC,CAAC;IAEvE,IAAI,OAAO,GAAG,WAAW,CAAC,QAAQ,CAAC,CAAC;IAEpC,KAAK,GAAG;QACN,SAAS,EAAE,IAAI,OAAO,CAAC,UAAU,CAAC;QAClC,UAAU,EAAE,CAAC;KACd,CAAC;IAEF,cAAc,CACZ;QACE,QAAQ;QACR,eAAe,EAAE;YACf,SAAS;YACT,qBAAqB;YACrB,wBAAwB;SACzB;QACD,OAAO;QACP,SAAS;QACT,OAAO;QACP,WAAW;QACX,YAAY;QACZ,eAAe,EAAE,QAAQ;QACzB,mBAAmB;QACnB,qBAAqB;QACrB,2BAA2B;QAC3B,yBAAyB;KAC1B,EACD,CAAC,EACD,OAAO,EACP,KAAK,CACN,CAAC;IAEF,MAAM,WAAW,GAAG,EAAE,CAAC;IACvB,KAAK,MAAM,QAAQ,IAAI,KAAK,CAAC,SAAS,CAAC,QAAQ,EAAE;QAC/C,MAAM,EAAE,UAAU,EAAE,KAAK,EAAE,GAAG,QAAQ,CAAC;QACvC,MAAM,iBAAiB,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;QAC9D,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,UAAU,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC1C,IAAI,KAAK,GAAG,iBAAiB,CAAC,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;YAC7C,IAAI,CAAC,KAAK,CAAC,MAAM;gBAAE,KAAK,CAAC,MAAM,GAAG,EAAE,CAAC;YACrC,IAAI,UAAU,CAAC,CAAC,CAAC;gBAAE,KAAK,CAAC,MAAM,CAAC,IAAI,CAAC,2BAA2B,CAAC,CAAC,CAAC,CAAC,CAAC;SACtE;QACD,WAAW,CAAC,IAAI,CAAC;YACf,KAAK;YACL,UAAU,EAAE,MAAM,CAAC,MAAM,CAAC,iBAAiB,CAAC;SAC7C,CAAC,CAAC;KACJ;IAED,OAAO,WAAW,CAAC;AACrB,CAAC;AAED,SAAS,WAAW,CAAC,QAAgB,EAAE,KAAK,GAAG,IAAI;IACjD,MAAM,OAAO,GAAG,IAAI,KAAK,CAAC,QAAQ,CAAC,CAAC;IACpC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;QACjC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC;KACpB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
+{"version":3,"file":"buildAssignments.js","sourceRoot":"","sources":["../../../src/assignment/utils/buildAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,OAAO,MAAM,aAAa,CAAC;AAIlC,OAAO,EAAE,4BAA4B,EAAE,MAAM,gCAAgC,CAAC;AAC9E,OAAO,EAAE,cAAc,EAAE,MAAM,kBAAkB,CAAC;AAGlD,MAAM,UAAU,GAAG,CAAC,CAAqB,EAAE,CAAqB,EAAE,EAAE;IAClE,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;AAC3B,CAAC,CAAC;AAkCF,MAAM,CAAC,KAAK,UAAU,gBAAgB,CAAC,KAA4B;IACjE,MAAM,EACJ,eAAe,GAAG,EAAE,EACpB,yBAAyB,EACzB,OAAO,EACP,QAAQ,EACR,mBAAmB,EACnB,YAAY,EACZ,OAAO,EACP,aAAa,GACd,GAAG,KAAK,CAAC;IAEV,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,qBAAqB,GAAG,KAAK,EAC7B,wBAAwB,GAAG,IAAI,GAChC,GAAG,eAAe,CAAC;IAEpB,IAAI,IAAI,GAAG,IAAI,IAAI,EAAE,CAAC;IACtB,IAAI,SAAS,GAAG,IAAI,CAAC,OAAO,EAAE,CAAC;IAE/B,IAAI,KAAK,GAAqB;QAC5B,SAAS,EAAE,IAAI,OAAO,CAAC,UAAU,CAAC;QAClC,UAAU,EAAE,CAAC;KACd,CAAC;IAEF,IAAI,QAAQ,GAAG,aAAa,CAAC,MAAM,CAAC;IACpC,MAAM,WAAW,GAA6B,EAAE,CAAC;IAEjD,KAAK,IAAI,UAAU,IAAI,aAAa,EAAE;QACpC,MAAM,KAAK,GAAG,UAAU,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QACnC,MAAM,KAAK,GAAG,UAAU,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAClC,WAAW,CAAC,KAAK,CAAC,GAAG;YACnB,GAAG,UAAU;YACb,UAAU,EAAE,KAAK;YACjB,YAAY,EAAE,UAAU,CAAC,OAAO;SACjC,CAAC;KACH;IAED,MAAM,qBAAqB,GAAG,4BAA4B,CAAC;QACzD,eAAe,EAAE;YACf,SAAS;YACT,qBAAqB;YACrB,wBAAwB;SACzB;QACD,yBAAyB;QACzB,WAAW;QACX,OAAO;KACR,CAAC,CAAC;IAEH,MAAM,2BAA2B,GAAG,MAAM,CAAC,IAAI,CAAC,qBAAqB,CAAC,CAAC;IAEvE,IAAI,OAAO,GAAG,WAAW,CAAC,QAAQ,CAAC,CAAC;IAEpC,KAAK,GAAG;QACN,SAAS,EAAE,IAAI,OAAO,CAAC,UAAU,CAAC;QAClC,UAAU,EAAE,CAAC;KACd,CAAC;IAEF,cAAc,CACZ;QACE,QAAQ;QACR,eAAe,EAAE;YACf,SAAS;YACT,qBAAqB;YACrB,wBAAwB;SACzB;QACD,OAAO;QACP,SAAS;QACT,OAAO;QACP,WAAW;QACX,YAAY;QACZ,eAAe,EAAE,QAAQ;QACzB,mBAAmB;QACnB,qBAAqB;QACrB,2BAA2B;QAC3B,yBAAyB;KAC1B,EACD,CAAC,EACD,OAAO,EACP,KAAK,CACN,CAAC;IAEF,MAAM,WAAW,GAAG,EAAE,CAAC;IACvB,KAAK,MAAM,QAAQ,IAAI,KAAK,CAAC,SAAS,CAAC,QAAQ,EAAE;QAC/C,MAAM,EAAE,UAAU,EAAE,KAAK,EAAE,GAAG,QAAQ,CAAC;QACvC,MAAM,iBAAiB,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;QAC9D,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,UAAU,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC1C,IAAI,KAAK,GAAG,iBAAiB,CAAC,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;YAC7C,IAAI,CAAC,KAAK,CAAC,MAAM;gBAAE,KAAK,CAAC,MAAM,GAAG,EAAE,CAAC;YACrC,IAAI,UAAU,CAAC,CAAC,CAAC;gBAAE,KAAK,CAAC,MAAM,CAAC,IAAI,CAAC,2BAA2B,CAAC,CAAC,CAAC,CAAC,CAAC;SACtE;QACD,WAAW,CAAC,IAAI,CAAC;YACf,KAAK;YACL,UAAU,EAAE,MAAM,CAAC,MAAM,CAAC,iBAAiB,CAAC;SAC7C,CAAC,CAAC;KACJ;IAED,OAAO,WAAW,CAAC;AACrB,CAAC;AAED,SAAS,WAAW,CAAC,QAAgB,EAAE,KAAK,GAAG,IAAI;IACjD,MAAM,OAAO,GAAG,IAAI,KAAK,CAAC,QAAQ,CAAC,CAAC;IACpC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;QACjC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC;KACpB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}

package/lib-esm/assignment/utils/exploreTreeRec.js.map

@@ -1 +1 @@
-{"version":3,"file":"exploreTreeRec.js","sourceRoot":"","sources":["../../../src/assignment/utils/exploreTreeRec.ts"],"names":[],"mappings":"AAQA,OAAO,EAAE,YAAY,EAAE,MAAM,gBAAgB,CAAC;AAgB9C,MAAM,UAAU,cAAc,CAC5B,KAA0B,EAC1B,YAAoB,EACpB,OAA6B,EAC7B,KAAyB;IAEzB,MAAM,EACJ,QAAQ,EACR,eAAe,EACf,OAAO,EACP,SAAS,EACT,YAAY,EACZ,OAAO,EACP,WAAW,EACX,eAAe,EACf,mBAAmB,EACnB,qBAAqB,EACrB,yBAAyB,EACzB,2BAA2B,GAC5B,GAAG,KAAK,CAAC;IAEV,MAAM,WAAW,GAAG,IAAI,IAAI,EAAE,CAAC;IAC/B,IAAI,WAAW,CAAC,OAAO,EAAE,GAAG,SAAS,GAAG,OAAO,EAAE;QAC/C,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QAC7B,OAAO,KAAK,CAAC;KACd;IAED,MAAM,KAAK,GAAG,2BAA2B,CAAC,YAAY,CAAC,CAAC;IACxD,MAAM,mBAAmB,GAAG,qBAAqB,CAAC,KAAK,CAAC,CAAC;IACzD,KAAK,IAAI,QAAQ,IAAI,mBAAmB,EAAE;QACxC,OAAO,CAAC,YAAY,CAAC,GAAG,QAAQ,CAAC;QACjC,IAAI,KAAK,GAAG,YAAY,CAAC,OAAO,EAAE;YAChC,yBAAyB;YACzB,2BAA2B;YAC3B,mBAAmB;YACnB,eAAe;YACf,WAAW;YACX,OAAO;SACR,CAAC,CAAC;QAEH,IAAI,KAAK,KAAK,CAAC,EAAE;YACf,IAAI,QAAQ,KAAK,GAAG,EAAE;gBACpB,OAAO,CAAC,YAAY,CAAC,GAAG,IAAI,CAAC;aAC9B;YACD,SAAS;SACV;QAED,IAAI,YAAY,KAAK,QAAQ,GAAG,CAAC,IAAI,KAAK,IAAI,eAAe,EAAE;YAC7D,WAAW,CAAC,KAAK,EAAE,EAAE,WAAW,EAAE,OAAO,EAAE,KAAK,EAAE,YAAY,EAAE,CAAC,CAAC;SACnE;aAAM,IAAI,YAAY,GAAG,QAAQ,GAAG,CAAC,EAAE;YACtC,cAAc,CACZ;gBACE,QAAQ;gBACR,eAAe;gBACf,OAAO;gBACP,SAAS;gBACT,YAAY;gBACZ,OAAO;gBACP,WAAW;gBACX,eAAe;gBACf,mBAAmB;gBACnB,qBAAqB;gBACrB,yBAAyB;gBACzB,2BAA2B;aAC5B,EACD,YAAY,GAAG,CAAC,EAChB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,EACnC,KAAK,CACN,CAAC;SACH;KACF;AACH,CAAC;AAcD,SAAS,WAAW,CAAC,KAAyB,EAAE,KAAuB;IACrE,IAAI,EAAE,KAAK,EAAE,YAAY,EAAE,OAAO,EAAE,WAAW,EAAE,GAAG,KAAK,CAAC;IAC1D,KAAK,IAAI,uBAAuB,CAAC,OAAO,EAAE,WAAW,CAAC,CAAC;IACvD,KAAK,CAAC,UAAU,EAAE,CAAC;IACnB,IAAI,QAAQ,GAAuB;QACjC,UAAU,EAAE,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;QAC/C,KAAK,EAAE,KAAK;KACb,CAAC;IAEF,IAAI,KAAK,CAAC,UAAU,IAAI,YAAY,EAAE;QACpC,IAAI,QAAQ,CAAC,KAAK,GAAG,KAAK,CAAC,SAAS,CAAC,IAAI,EAAE,CAAC,KAAK,EAAE;YACjD,KAAK,CAAC,SAAS,CAAC,QAAQ,EAAE,CAAC;YAC3B,KAAK,CAAC,SAAS,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC;SAC/B;KACF;SAAM;QACL,KAAK,CAAC,SAAS,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC;QAC9B,KAAK,CAAC,UAAU,EAAE,CAAC;KACpB;AACH,CAAC;AAED,SAAS,uBAAuB,CAC9B,OAA6B,EAC7B,WAAqC;IAErC,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,WAAW,CAAC,CAAC,MAAM,CAAC;IAClD,IAAI,WAAW,GAAG,IAAI,GAAG,CAAC,OAAO,CAAC,CAAC;IACnC,IAAI,kBAAkB,GAAG,SAAS,GAAG,WAAW,CAAC,IAAI,CAAC;IACtD,OAAO,kBAAkB,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,kBAAkB,CAAC,CAAC,CAAC,CAAC,CAAC;AAC7D,CAAC"}
+{"version":3,"file":"exploreTreeRec.js","sourceRoot":"","sources":["../../../src/assignment/utils/exploreTreeRec.ts"],"names":[],"mappings":"AAQA,OAAO,EAAE,YAAY,EAAE,MAAM,gBAAgB,CAAC;AAgB9C,MAAM,UAAU,cAAc,CAC5B,KAA0B,EAC1B,YAAoB,EACpB,OAA6B,EAC7B,KAAuB;IAEvB,MAAM,EACJ,QAAQ,EACR,eAAe,EACf,OAAO,EACP,SAAS,EACT,YAAY,EACZ,OAAO,EACP,WAAW,EACX,eAAe,EACf,mBAAmB,EACnB,qBAAqB,EACrB,yBAAyB,EACzB,2BAA2B,GAC5B,GAAG,KAAK,CAAC;IAEV,MAAM,WAAW,GAAG,IAAI,IAAI,EAAE,CAAC;IAC/B,IAAI,WAAW,CAAC,OAAO,EAAE,GAAG,SAAS,GAAG,OAAO,EAAE;QAC/C,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QAC7B,OAAO,KAAK,CAAC;KACd;IAED,MAAM,KAAK,GAAG,2BAA2B,CAAC,YAAY,CAAC,CAAC;IACxD,MAAM,mBAAmB,GAAG,qBAAqB,CAAC,KAAK,CAAC,CAAC;IACzD,KAAK,IAAI,QAAQ,IAAI,mBAAmB,EAAE;QACxC,OAAO,CAAC,YAAY,CAAC,GAAG,QAAQ,CAAC;QACjC,IAAI,KAAK,GAAG,YAAY,CAAC,OAAO,EAAE;YAChC,yBAAyB;YACzB,2BAA2B;YAC3B,mBAAmB;YACnB,eAAe;YACf,WAAW;YACX,OAAO;SACR,CAAC,CAAC;QAEH,IAAI,KAAK,KAAK,CAAC,EAAE;YACf,IAAI,QAAQ,KAAK,GAAG,EAAE;gBACpB,OAAO,CAAC,YAAY,CAAC,GAAG,IAAI,CAAC;aAC9B;YACD,SAAS;SACV;QAED,IAAI,YAAY,KAAK,QAAQ,GAAG,CAAC,IAAI,KAAK,IAAI,eAAe,EAAE;YAC7D,WAAW,CAAC,KAAK,EAAE,EAAE,WAAW,EAAE,OAAO,EAAE,KAAK,EAAE,YAAY,EAAE,CAAC,CAAC;SACnE;aAAM,IAAI,YAAY,GAAG,QAAQ,GAAG,CAAC,EAAE;YACtC,cAAc,CACZ;gBACE,QAAQ;gBACR,eAAe;gBACf,OAAO;gBACP,SAAS;gBACT,YAAY;gBACZ,OAAO;gBACP,WAAW;gBACX,eAAe;gBACf,mBAAmB;gBACnB,qBAAqB;gBACrB,yBAAyB;gBACzB,2BAA2B;aAC5B,EACD,YAAY,GAAG,CAAC,EAChB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,EACnC,KAAK,CACN,CAAC;SACH;KACF;AACH,CAAC;AAcD,SAAS,WAAW,CAAC,KAAuB,EAAE,KAAuB;IACnE,IAAI,EAAE,KAAK,EAAE,YAAY,EAAE,OAAO,EAAE,WAAW,EAAE,GAAG,KAAK,CAAC;IAC1D,KAAK,IAAI,uBAAuB,CAAC,OAAO,EAAE,WAAW,CAAC,CAAC;IACvD,KAAK,CAAC,UAAU,EAAE,CAAC;IACnB,IAAI,QAAQ,GAAuB;QACjC,UAAU,EAAE,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;QAC/C,KAAK,EAAE,KAAK;KACb,CAAC;IAEF,IAAI,KAAK,CAAC,UAAU,IAAI,YAAY,EAAE;QACpC,IAAI,QAAQ,CAAC,KAAK,GAAG,KAAK,CAAC,SAAS,CAAC,IAAI,EAAE,CAAC,KAAK,EAAE;YACjD,KAAK,CAAC,SAAS,CAAC,QAAQ,EAAE,CAAC;YAC3B,KAAK,CAAC,SAAS,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC;SAC/B;KACF;SAAM;QACL,KAAK,CAAC,SAAS,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC;QAC9B,KAAK,CAAC,UAAU,EAAE,CAAC;KACpB;AACH,CAAC;AAED,SAAS,uBAAuB,CAC9B,OAA6B,EAC7B,WAAqC;IAErC,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,WAAW,CAAC,CAAC,MAAM,CAAC;IAClD,IAAI,WAAW,GAAG,IAAI,GAAG,CAAC,OAAO,CAAC,CAAC;IACnC,IAAI,kBAAkB,GAAG,SAAS,GAAG,WAAW,CAAC,IAAI,CAAC;IACtD,OAAO,kBAAkB,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,kBAAkB,CAAC,CAAC,CAAC,CAAC,CAAC;AAC7D,CAAC"}

package/lib-esm/assignment/utils/getAssignment/buildAssignments.js

@@ -0,0 +1,198 @@
+import treeSet from 'ml-tree-set';
+import { getConnectivityMatrix } from 'openchemlib-utils';
+import { predictCarbon } from '../../../prediction/predictCarbon';
+import { predictProton } from '../../../prediction/predictProton';
+import { createMapPossibleAssignment, } from './createMapPossibleAssignment';
+import { exploreTree } from './exploreTree';
+import { isSpectraData1D } from './isSpectraData1D';
+import { searchIndices } from './searchIndices';
+const comparator = (a, b) => {
+    return b.score - a.score;
+};
+const predictor = { H: predictProton, C: predictCarbon };
+function checkNMRSignal1D(signals) {
+    const keys = [
+        'nbAtoms',
+        'diaIDs',
+        'atoms',
+    ];
+    for (const signal of signals) {
+        for (let key of keys) {
+            if (!signal[key])
+                throw new Error(`property ${key} does not exist`);
+        }
+    }
+}
+export const getAllHydrogens = {
+    C: (m, i) => m.getAllHydrogens(i),
+    H: () => 1,
+};
+export async function buildAssignments(props) {
+    const { spectra, molecule, restrictionByCS, timeout, minScore, nbAllowedUnAssigned = {}, maxSolutions, correlations, assignmentOrder, predictionOptions, predictions: inputPrediction = {}, targets, } = props;
+    let date = new Date();
+    let timeStart = date.getTime();
+    let lowerBoundScore = minScore;
+    let store = {
+        solutions: new treeSet(comparator),
+        nSolutions: 0,
+    };
+    const pathLengthMatrix = getConnectivityMatrix(molecule, {
+        pathLength: true,
+    });
+    let infoByAtomType = {};
+    const predictions = {};
+    let possibleAssignmentMap = {};
+    let diaIDPeerPossibleAssignment = {};
+    for (const atomTypesToPredict of assignmentOrder) {
+        for (const atomType of atomTypesToPredict) {
+            const options = predictionOptions[atomType];
+            const predictedSignals = inputPrediction[atomType];
+            let { joinedSignals } = predictedSignals
+                ? { joinedSignals: predictedSignals }
+                : await predictor[atomType](molecule, options);
+            checkNMRSignal1D(joinedSignals);
+            if (!predictions[atomType])
+                predictions[atomType] = {};
+            for (let prediction of joinedSignals) {
+                const diaID = prediction.diaIDs[0];
+                const index = prediction.atoms[0];
+                const allHydrogens = getAllHydrogens[atomType](molecule, index);
+                predictions[atomType][diaID] = {
+                    ...prediction,
+                    diaIDIndex: index,
+                    allHydrogens: prediction.nbAtoms * allHydrogens,
+                    protonsCount: allHydrogens,
+                    pathLength: pathLengthMatrix[index],
+                };
+            }
+            infoByAtomType[atomType] = {
+                nSources: joinedSignals.length,
+                currentIndex: 0,
+                nbAllowedUnAssigned: nbAllowedUnAssigned[atomType] || 0,
+            };
+        }
+        possibleAssignmentMap = createMapPossibleAssignment(possibleAssignmentMap, {
+            restrictionByCS,
+            predictions,
+            targets,
+        });
+        diaIDPeerPossibleAssignment = {};
+        for (const atomType in possibleAssignmentMap) {
+            diaIDPeerPossibleAssignment[atomType] = Object.keys(possibleAssignmentMap[atomType]);
+        }
+        let sourceOfPartials = getSourceOfPartials(store, infoByAtomType, atomTypesToPredict);
+        store = {
+            solutions: new treeSet(comparator),
+            nSolutions: 0,
+        };
+        for (let partial of sourceOfPartials) {
+            exploreTree({
+                currentAtomTypes: atomTypesToPredict,
+                restrictionByCS,
+                timeout,
+                timeStart,
+                targets,
+                predictions,
+                correlations,
+                maxSolutions,
+                lowerBoundScore,
+                possibleAssignmentMap,
+                diaIDPeerPossibleAssignment,
+            }, infoByAtomType, partial, store);
+        }
+    }
+    return annotateSpectraData({
+        store,
+        spectra,
+        diaIDPeerPossibleAssignment,
+        targets,
+    });
+}
+function annotateSpectraData(input) {
+    var _a;
+    const { store, spectra, diaIDPeerPossibleAssignment, targets } = input;
+    const { solutions } = store;
+    const mapSignalId = {};
+    const atomTypes = Object.keys(targets);
+    for (const atomType of atomTypes) {
+        const targetByAtomType = targets[atomType];
+        for (const targetId in targetByAtomType) {
+            let target = targetByAtomType[targetId];
+            for (const link of target.link) {
+                const signalId = link.signal.id;
+                if (mapSignalId[signalId])
+                    continue;
+                mapSignalId[link.signal.id] = searchIndices(signalId, spectra);
+            }
+        }
+    }
+    const result = [];
+    for (let solution of solutions.elements) {
+        const spectraResult = JSON.parse(JSON.stringify(spectra));
+        const { assignment, score } = solution;
+        const atomTypes = Object.keys(assignment);
+        for (const atomType of atomTypes) {
+            const targetByAtomType = targets[atomType];
+            const assignmentPeerAtomType = assignment[atomType];
+            for (let index = 0; index < assignmentPeerAtomType.length; index++) {
+                const targetID = assignmentPeerAtomType[index];
+                if (targetID === '*' || !targetID)
+                    continue;
+                const target = targetByAtomType[targetID];
+                const diaId = diaIDPeerPossibleAssignment[atomType][index];
+                for (let link of target.link) {
+                    const { spectrumIndex, elementIndex, signalIndex } = mapSignalId[link.signal.id];
+                    const spectrum = spectraResult[spectrumIndex];
+                    if (isSpectraData1D(spectrum)) {
+                        let { ranges } = spectrum;
+                        let range = ranges[elementIndex];
+                        let signal = range.signals[signalIndex];
+                        if (!signal.diaIDs)
+                            signal.diaIDs = [];
+                        signal.diaIDs.push(diaId);
+                    }
+                    else {
+                        const axis = link.axis;
+                        const signal = spectrum.zones[elementIndex].signals[signalIndex];
+                        if (!signal[axis].diaIDs)
+                            signal[axis].diaIDs = [];
+                        (_a = signal[axis].diaIDs) === null || _a === void 0 ? void 0 : _a.push(diaId);
+                    }
+                }
+            }
+        }
+        result.push({
+            score,
+            assignment: spectraResult,
+        });
+    }
+    return result;
+}
+function getSourceOfPartials(store, infoByAtomType, currentAtoms) {
+    return store.nSolutions > 0
+        ? store.solutions.elements.map((e) => {
+            let currentAssignment = e.assignment;
+            for (const atom of currentAtoms) {
+                currentAssignment[atom] = fillPartial(infoByAtomType[atom].nSources);
+            }
+            return currentAssignment;
+        })
+        : initializePartials(infoByAtomType, currentAtoms);
+}
+function initializePartials(infoByAtomType, currentAtoms) {
+    const partial = {};
+    const atomsType = Object.keys(infoByAtomType);
+    for (const atom of atomsType) {
+        const value = currentAtoms.includes(atom) ? null : '*';
+        partial[atom] = fillPartial(infoByAtomType[atom].nSources, value);
+    }
+    return [partial];
+}
+function fillPartial(nSources, value = null) {
+    const partial = new Array(nSources);
+    for (let i = 0; i < nSources; i++) {
+        partial[i] = value;
+    }
+    return partial;
+}
+//# sourceMappingURL=buildAssignments.js.map

package/lib-esm/assignment/utils/getAssignment/buildAssignments.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"buildAssignments.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/buildAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,OAAO,MAAM,aAAa,CAAC;AAGlC,OAAO,EAAE,qBAAqB,EAAE,MAAM,mBAAmB,CAAC;AAO1D,OAAO,EAAE,aAAa,EAAE,MAAM,mCAAmC,CAAC;AAClE,OAAO,EAAE,aAAa,EAAE,MAAM,mCAAmC,CAAC;AAKlE,OAAO,EACL,2BAA2B,GAE5B,MAAM,+BAA+B,CAAC;AACvC,OAAO,EAAsB,WAAW,EAAE,MAAM,eAAe,CAAC;AAEhE,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AACpD,OAAO,EAAE,aAAa,EAAE,MAAM,iBAAiB,CAAC;AAEhD,MAAM,UAAU,GAAG,CAAC,CAAqB,EAAE,CAAqB,EAAE,EAAE;IAClE,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;AAC3B,CAAC,CAAC;AAEF,MAAM,SAAS,GAAG,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC;AA4CzD,SAAS,gBAAgB,CACvB,OAAsB;IAEtB,MAAM,IAAI,GAA0C;QAClD,SAAS;QACT,QAAQ;QACR,OAAO;KACR,CAAC;IACF,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,KAAK,IAAI,GAAG,IAAI,IAAI,EAAE;YACpB,IAAI,CAAC,MAAM,CAAC,GAAG,CAAC;gBAAE,MAAM,IAAI,KAAK,CAAC,YAAY,GAAG,iBAAiB,CAAC,CAAC;SACrE;KACF;AACH,CAAC;AAyBD,MAAM,CAAC,MAAM,eAAe,GAAG;IAC7B,CAAC,EAAE,CAAC,CAAW,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,eAAe,CAAC,CAAC,CAAC;IACnD,CAAC,EAAE,GAAG,EAAE,CAAC,CAAC;CACX,CAAC;AAEF,MAAM,CAAC,KAAK,UAAU,gBAAgB,CAAC,KAA2B;IAChE,MAAM,EACJ,OAAO,EACP,QAAQ,EACR,eAAe,EACf,OAAO,EACP,QAAQ,EACR,mBAAmB,GAAG,EAAE,EACxB,YAAY,EACZ,YAAY,EACZ,eAAe,EACf,iBAAiB,EACjB,WAAW,EAAE,eAAe,GAAG,EAAE,EACjC,OAAO,GACR,GAAG,KAAK,CAAC;IAEV,IAAI,IAAI,GAAG,IAAI,IAAI,EAAE,CAAC;IACtB,IAAI,SAAS,GAAG,IAAI,CAAC,OAAO,EAAE,CAAC;IAC/B,IAAI,eAAe,GAAG,QAAQ,CAAC;IAE/B,IAAI,KAAK,GAAqB;QAC5B,SAAS,EAAE,IAAI,OAAO,CAAC,UAAU,CAAC;QAClC,UAAU,EAAE,CAAC;KACd,CAAC;IAEF,MAAM,gBAAgB,GAAG,qBAAqB,CAAC,QAAQ,EAAE;QACvD,UAAU,EAAE,IAAI;KACjB,CAAC,CAAC;IAEH,IAAI,cAAc,GAAmB,EAAE,CAAC;IACxC,MAAM,WAAW,GAA0B,EAAE,CAAC;IAC9C,IAAI,qBAAqB,GAA2B,EAAE,CAAC;IACvD,IAAI,2BAA2B,GAAgC,EAAE,CAAC;IAElE,KAAK,MAAM,kBAAkB,IAAI,eAAe,EAAE;QAChD,KAAK,MAAM,QAAQ,IAAI,kBAAkB,EAAE;YACzC,MAAM,OAAO,GAAG,iBAAiB,CAAC,QAAQ,CAAC,CAAC;YAC5C,MAAM,gBAAgB,GAAG,eAAe,CAAC,QAAQ,CAAC,CAAC;YACnD,IAAI,EAAE,aAAa,EAAE,GAAG,gBAAgB;gBACtC,CAAC,CAAC,EAAE,aAAa,EAAE,gBAAgB,EAAE;gBACrC,CAAC,CAAC,MAAM,SAAS,CAAC,QAAQ,CAAC,CAAC,QAAQ,EAAE,OAAO,CAAC,CAAC;YAEjD,gBAAgB,CAAC,aAAa,CAAC,CAAC;YAEhC,IAAI,CAAC,WAAW,CAAC,QAAQ,CAAC;gBAAE,WAAW,CAAC,QAAQ,CAAC,GAAG,EAAE,CAAC;YACvD,KAAK,IAAI,UAAU,IAAI,aAAa,EAAE;gBACpC,MAAM,KAAK,GAAG,UAAU,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;gBACnC,MAAM,KAAK,GAAG,UAAU,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;gBAClC,MAAM,YAAY,GAAG,eAAe,CAAC,QAAQ,CAAC,CAAC,QAAQ,EAAE,KAAK,CAAC,CAAC;gBAChE,WAAW,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,GAAG;oBAC7B,GAAG,UAAU;oBACb,UAAU,EAAE,KAAK;oBACjB,YAAY,EAAE,UAAU,CAAC,OAAO,GAAG,YAAY;oBAC/C,YAAY,EAAE,YAAY;oBAC1B,UAAU,EAAE,gBAAgB,CAAC,KAAK,CAAa;iBAChD,CAAC;aACH;YACD,cAAc,CAAC,QAAQ,CAAC,GAAG;gBACzB,QAAQ,EAAE,aAAa,CAAC,MAAM;gBAC9B,YAAY,EAAE,CAAC;gBACf,mBAAmB,EAAE,mBAAmB,CAAC,QAAQ,CAAC,IAAI,CAAC;aACxD,CAAC;SACH;QAED,qBAAqB,GAAG,2BAA2B,CAAC,qBAAqB,EAAE;YACzE,eAAe;YACf,WAAW;YACX,OAAO;SACR,CAAC,CAAC;QAEH,2BAA2B,GAAG,EAAE,CAAC;QACjC,KAAK,MAAM,QAAQ,IAAI,qBAAqB,EAAE;YAC5C,2BAA2B,CAAC,QAAQ,CAAC,GAAG,MAAM,CAAC,IAAI,CACjD,qBAAqB,CAAC,QAAQ,CAAC,CAChC,CAAC;SACH;QAED,IAAI,gBAAgB,GAAG,mBAAmB,CACxC,KAAK,EACL,cAAc,EACd,kBAAkB,CACnB,CAAC;QAEF,KAAK,GAAG;YACN,SAAS,EAAE,IAAI,OAAO,CAAC,UAAU,CAAC;YAClC,UAAU,EAAE,CAAC;SACd,CAAC;QAEF,KAAK,IAAI,OAAO,IAAI,gBAAgB,EAAE;YACpC,WAAW,CACT;gBACE,gBAAgB,EAAE,kBAAkB;gBACpC,eAAe;gBACf,OAAO;gBACP,SAAS;gBACT,OAAO;gBACP,WAAW;gBACX,YAAY;gBACZ,YAAY;gBACZ,eAAe;gBACf,qBAAqB;gBACrB,2BAA2B;aAC5B,EACD,cAAc,EACd,OAAO,EACP,KAAK,CACN,CAAC;SACH;KACF;IACD,OAAO,mBAAmB,CAAC;QACzB,KAAK;QACL,OAAO;QACP,2BAA2B;QAC3B,OAAO;KACR,CAAC,CAAC;AACL,CAAC;AASD,SAAS,mBAAmB,CAAC,KAA+B;;IAC1D,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,2BAA2B,EAAE,OAAO,EAAE,GAAG,KAAK,CAAC;IACvE,MAAM,EAAE,SAAS,EAAE,GAAG,KAAK,CAAC;IAC5B,MAAM,WAAW,GAAQ,EAAE,CAAC;IAC5B,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,OAAO,CAAgB,CAAC;IACtD,KAAK,MAAM,QAAQ,IAAI,SAAS,EAAE;QAChC,MAAM,gBAAgB,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;QAC3C,KAAK,MAAM,QAAQ,IAAI,gBAAgB,EAAE;YACvC,IAAI,MAAM,GAAG,gBAAgB,CAAC,QAAQ,CAAC,CAAC;YACxC,KAAK,MAAM,IAAI,IAAI,MAAM,CAAC,IAAI,EAAE;gBAC9B,MAAM,QAAQ,GAAG,IAAI,CAAC,MAAM,CAAC,EAAE,CAAC;gBAChC,IAAI,WAAW,CAAC,QAAQ,CAAC;oBAAE,SAAS;gBACpC,WAAW,CAAC,IAAI,CAAC,MAAM,CAAC,EAAE,CAAC,GAAG,aAAa,CAAC,QAAQ,EAAE,OAAO,CAAC,CAAC;aAChE;SACF;KACF;IAED,MAAM,MAAM,GAAG,EAAE,CAAC;IAClB,KAAK,IAAI,QAAQ,IAAI,SAAS,CAAC,QAAQ,EAAE;QACvC,MAAM,aAAa,GAAG,IAAI,CAAC,KAAK,CAC9B,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CACA,CAAC;QAC1B,MAAM,EAAE,UAAU,EAAE,KAAK,EAAE,GAAG,QAAQ,CAAC;QACvC,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,UAAU,CAAgB,CAAC;QACzD,KAAK,MAAM,QAAQ,IAAI,SAAS,EAAE;YAChC,MAAM,gBAAgB,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;YAC3C,MAAM,sBAAsB,GAAG,UAAU,CAAC,QAAQ,CAAC,CAAC;YACpD,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,sBAAsB,CAAC,MAAM,EAAE,KAAK,EAAE,EAAE;gBAClE,MAAM,QAAQ,GAAG,sBAAsB,CAAC,KAAK,CAAC,CAAC;gBAE/C,IAAI,QAAQ,KAAK,GAAG,IAAI,CAAC,QAAQ;oBAAE,SAAS;gBAE5C,MAAM,MAAM,GAAG,gBAAgB,CAAC,QAAQ,CAAC,CAAC;gBAC1C,MAAM,KAAK,GAAG,2BAA2B,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,CAAC;gBAE3D,KAAK,IAAI,IAAI,IAAI,MAAM,CAAC,IAAI,EAAE;oBAC5B,MAAM,EAAE,aAAa,EAAE,YAAY,EAAE,WAAW,EAAE,GAChD,WAAW,CAAC,IAAI,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC;oBAC9B,MAAM,QAAQ,GAAG,aAAa,CAAC,aAAa,CAAC,CAAC;oBAE9C,IAAI,eAAe,CAAC,QAAQ,CAAC,EAAE;wBAC7B,IAAI,EAAE,MAAM,EAAE,GAAG,QAAQ,CAAC;wBAC1B,IAAI,KAAK,GAAG,MAAM,CAAC,YAAY,CAAC,CAAC;wBACjC,IAAI,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC,CAAC;wBACxC,IAAI,CAAC,MAAM,CAAC,MAAM;4BAAE,MAAM,CAAC,MAAM,GAAG,EAAE,CAAC;wBACvC,MAAM,CAAC,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;qBAC3B;yBAAM;wBACL,MAAM,IAAI,GAAG,IAAI,CAAC,IAAiB,CAAC;wBACpC,MAAM,MAAM,GAAG,QAAQ,CAAC,KAAK,CAAC,YAAY,CAAC,CAAC,OAAO,CAAC,WAAW,CAAC,CAAC;wBACjE,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC,MAAM;4BAAE,MAAM,CAAC,IAAI,CAAC,CAAC,MAAM,GAAG,EAAE,CAAC;wBACnD,MAAA,MAAM,CAAC,IAAI,CAAC,CAAC,MAAM,0CAAE,IAAI,CAAC,KAAK,CAAC,CAAC;qBAClC;iBACF;aACF;SACF;QACD,MAAM,CAAC,IAAI,CAAC;YACV,KAAK;YACL,UAAU,EAAE,aAAa;SAC1B,CAAC,CAAC;KACJ;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED,SAAS,mBAAmB,CAC1B,KAAuB,EACvB,cAA8B,EAC9B,YAA0B;IAE1B,OAAO,KAAK,CAAC,UAAU,GAAG,CAAC;QACzB,CAAC,CAAC,KAAK,CAAC,SAAS,CAAC,QAAQ,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE;YACjC,IAAI,iBAAiB,GAAG,CAAC,CAAC,UAAU,CAAC;YACrC,KAAK,MAAM,IAAI,IAAI,YAAY,EAAE;gBAC/B,iBAAiB,CAAC,IAAI,CAAC,GAAG,WAAW,CAAC,cAAc,CAAC,IAAI,CAAC,CAAC,QAAQ,CAAC,CAAC;aACtE;YACD,OAAO,iBAAiB,CAAC;QAC3B,CAAC,CAAC;QACJ,CAAC,CAAC,kBAAkB,CAAC,cAAc,EAAE,YAAY,CAAC,CAAC;AACvD,CAAC;AAED,SAAS,kBAAkB,CACzB,cAA8B,EAC9B,YAA0B;IAE1B,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,cAAc,CAAiB,CAAC;IAC9D,KAAK,MAAM,IAAI,IAAI,SAAS,EAAE;QAC5B,MAAM,KAAK,GAAG,YAAY,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC;QACvD,OAAO,CAAC,IAAI,CAAC,GAAG,WAAW,CAAC,cAAc,CAAC,IAAI,CAAC,CAAC,QAAQ,EAAE,KAAK,CAAC,CAAC;KACnE;IACD,OAAO,CAAC,OAAO,CAAC,CAAC;AACnB,CAAC;AAED,SAAS,WAAW,CAAC,QAAgB,EAAE,QAAuB,IAAI;IAChE,MAAM,OAAO,GAAyB,IAAI,KAAK,CAAC,QAAQ,CAAC,CAAC;IAC1D,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;QACjC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC;KACpB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}

package/lib-esm/assignment/utils/getAssignment/checkIDs.js

@@ -0,0 +1,48 @@
+import generateID from '../generateID';
+import { isSpectraData1D } from './isSpectraData1D';
+export function checkIDs(input = []) {
+    let inputClone = JSON.parse(JSON.stringify(input));
+    let spectra = [];
+    for (const spectraData of inputClone) {
+        const { info, id } = spectraData;
+        if (isSpectraData1D(spectraData)) {
+            let data = addIDs(spectraData.ranges);
+            for (const element of data) {
+                const { integration } = element;
+                for (let signal of element.signals || []) {
+                    if (!signal.integration)
+                        signal.integration = integration;
+                }
+            }
+            spectra.push({ id, info, ranges: data });
+        }
+        else {
+            let data = addIDs(spectraData.zones);
+            spectra.push({ id, info, zones: data });
+        }
+    }
+    return spectra;
+}
+export function hasIDs(data) {
+    for (const element of data) {
+        if (!element.id)
+            throw new Error('A range/zone has not an ID');
+        for (let signal of element.signals || []) {
+            if (!signal.id)
+                throw new Error('A signal has not an ID');
+        }
+    }
+}
+export function addIDs(data) {
+    for (const element of data) {
+        if (!element.id)
+            element.id = generateID();
+        for (let signal of element.signals || []) {
+            if (!signal.id)
+                signal.id = generateID();
+        }
+    }
+    hasIDs(data);
+    return data;
+}
+//# sourceMappingURL=checkIDs.js.map

package/lib-esm/assignment/utils/getAssignment/checkIDs.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"checkIDs.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/checkIDs.ts"],"names":[],"mappings":"AAOA,OAAO,UAAU,MAAM,eAAe,CAAC;AAEvC,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AAwBpD,MAAM,UAAU,QAAQ,CAAC,QAAuB,EAAE;IAChD,IAAI,UAAU,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAkB,CAAC;IACpE,IAAI,OAAO,GAAyB,EAAE,CAAC;IACvC,KAAK,MAAM,WAAW,IAAI,UAAU,EAAE;QACpC,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,WAAW,CAAC;QACjC,IAAI,eAAe,CAAC,WAAW,CAAC,EAAE;YAChC,IAAI,IAAI,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,CAAsB,CAAC;YAC3D,KAAK,MAAM,OAAO,IAAI,IAAI,EAAE;gBAC1B,MAAM,EAAE,WAAW,EAAE,GAAG,OAAO,CAAC;gBAChC,KAAK,IAAI,MAAM,IAAI,OAAO,CAAC,OAAO,IAAI,EAAE,EAAE;oBACxC,IAAI,CAAC,MAAM,CAAC,WAAW;wBAAE,MAAM,CAAC,WAAW,GAAG,WAAW,CAAC;iBAC3D;aACF;YACD,OAAO,CAAC,IAAI,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE,MAAM,EAAE,IAAI,EAAE,CAAC,CAAC;SAC1C;aAAM;YACL,IAAI,IAAI,GAAG,MAAM,CAAC,WAAW,CAAC,KAAK,CAAqB,CAAC;YACzD,OAAO,CAAC,IAAI,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE,KAAK,EAAE,IAAI,EAAE,CAAC,CAAC;SACzC;KACF;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,MAAM,UAAU,MAAM,CACpB,IAA4B;IAE5B,KAAK,MAAM,OAAO,IAAI,IAAI,EAAE;QAC1B,IAAI,CAAC,OAAO,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,4BAA4B,CAAC,CAAC;QAC/D,KAAK,IAAI,MAAM,IAAI,OAAO,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,CAAC,MAAM,CAAC,EAAE;gBAAE,MAAM,IAAI,KAAK,CAAC,wBAAwB,CAAC,CAAC;SAC3D;KACF;AACH,CAAC;AAED,MAAM,UAAU,MAAM,CAAC,IAA4B;IACjD,KAAK,MAAM,OAAO,IAAI,IAAI,EAAE;QAC1B,IAAI,CAAC,OAAO,CAAC,EAAE;YAAE,OAAO,CAAC,EAAE,GAAG,UAAU,EAAE,CAAC;QAC3C,KAAK,IAAI,MAAM,IAAI,OAAO,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,CAAC,MAAM,CAAC,EAAE;gBAAE,MAAM,CAAC,EAAE,GAAG,UAAU,EAAE,CAAC;SAC1C;KACF;IACD,MAAM,CAAC,IAAI,CAAC,CAAC;IACb,OAAO,IAAI,CAAC;AACd,CAAC"}

package/lib-esm/assignment/utils/getAssignment/createMapPossibleAssignment.js

@@ -0,0 +1,51 @@
+import { getCorrelationDelta } from 'nmr-correlation';
+export function createMapPossibleAssignment(expandMap, props) {
+    const { restrictionByCS, predictions, targets } = props;
+    const { tolerance: toleranceCS, chemicalShiftRestriction } = restrictionByCS;
+    const atomTypes = Object.keys(predictions);
+    for (const atomType of atomTypes) {
+        let errorAbs = toleranceCS[atomType];
+        let predictionByAtomType = predictions[atomType];
+        let targetByAtomType = targets[atomType];
+        if (!expandMap[atomType])
+            expandMap[atomType] = {};
+        for (const diaID in predictionByAtomType) {
+            let prediction = predictionByAtomType[diaID];
+            expandMap[atomType][diaID] = [];
+            if (targetByAtomType) {
+                for (const targetID in targetByAtomType) {
+                    let target = targetByAtomType[targetID];
+                    const { nbAtoms, protonsCount: protonsCountFromPrediction } = prediction;
+                    const { integration, protonsCount } = target;
+                    const couldBeAssigned = !integration
+                        ? true
+                        : atomType === 'H'
+                            ? nbAtoms - integration < 1
+                            : protonsCount.length > 0
+                                ? protonsCount.some((count) => protonsCountFromPrediction === count)
+                                : true;
+                    if (couldBeAssigned) {
+                        if (!chemicalShiftRestriction ||
+                            typeof prediction.delta === 'undefined') {
+                            // Chemical shift is not a restriction
+                            expandMap[atomType][diaID].push(targetID);
+                        }
+                        else {
+                            let targetDelta = getCorrelationDelta(target);
+                            if (targetDelta === undefined) {
+                                throw new Error(`Correlation has not delta`);
+                            }
+                            let distAfterLimit = Math.abs(prediction.delta - targetDelta - errorAbs);
+                            if (distAfterLimit < 4 * errorAbs) {
+                                expandMap[atomType][diaID].push(targetID);
+                            }
+                        }
+                    }
+                }
+            }
+            expandMap[atomType][diaID].push('*');
+        }
+    }
+    return expandMap;
+}
+//# sourceMappingURL=createMapPossibleAssignment.js.map

package/lib-esm/assignment/utils/getAssignment/createMapPossibleAssignment.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"createMapPossibleAssignment.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/createMapPossibleAssignment.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,mBAAmB,EAAE,MAAM,iBAAiB,CAAC;AAsBtD,MAAM,UAAU,2BAA2B,CACzC,SAAiC,EACjC,KAAyC;IAEzC,MAAM,EAAE,eAAe,EAAE,WAAW,EAAE,OAAO,EAAE,GAAG,KAAK,CAAC;IAExD,MAAM,EAAE,SAAS,EAAE,WAAW,EAAE,wBAAwB,EAAE,GAAG,eAAe,CAAC;IAE7E,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,WAAW,CAAgB,CAAC;IAE1D,KAAK,MAAM,QAAQ,IAAI,SAAS,EAAE;QAChC,IAAI,QAAQ,GAAG,WAAW,CAAC,QAAQ,CAAC,CAAC;QACrC,IAAI,oBAAoB,GAAG,WAAW,CAAC,QAAQ,CAAC,CAAC;QACjD,IAAI,gBAAgB,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;QACzC,IAAI,CAAC,SAAS,CAAC,QAAQ,CAAC;YAAE,SAAS,CAAC,QAAQ,CAAC,GAAG,EAAE,CAAC;QACnD,KAAK,MAAM,KAAK,IAAI,oBAAoB,EAAE;YACxC,IAAI,UAAU,GAAG,oBAAoB,CAAC,KAAK,CAAC,CAAC;YAC7C,SAAS,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,GAAG,EAAE,CAAC;YAEhC,IAAI,gBAAgB,EAAE;gBACpB,KAAK,MAAM,QAAQ,IAAI,gBAAgB,EAAE;oBACvC,IAAI,MAAM,GAAG,gBAAgB,CAAC,QAAQ,CAAC,CAAC;oBACxC,MAAM,EAAE,OAAO,EAAE,YAAY,EAAE,0BAA0B,EAAE,GACzD,UAAU,CAAC;oBACb,MAAM,EAAE,WAAW,EAAE,YAAY,EAAE,GAAG,MAAM,CAAC;oBAE7C,MAAM,eAAe,GAAG,CAAC,WAAW;wBAClC,CAAC,CAAC,IAAI;wBACN,CAAC,CAAC,QAAQ,KAAK,GAAG;4BAClB,CAAC,CAAC,OAAO,GAAG,WAAW,GAAG,CAAC;4BAC3B,CAAC,CAAC,YAAY,CAAC,MAAM,GAAG,CAAC;gCACzB,CAAC,CAAC,YAAY,CAAC,IAAI,CACf,CAAC,KAAa,EAAE,EAAE,CAAC,0BAA0B,KAAK,KAAK,CACxD;gCACH,CAAC,CAAC,IAAI,CAAC;oBACT,IAAI,eAAe,EAAE;wBACnB,IACE,CAAC,wBAAwB;4BACzB,OAAO,UAAU,CAAC,KAAK,KAAK,WAAW,EACvC;4BACA,sCAAsC;4BACtC,SAAS,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;yBAC3C;6BAAM;4BACL,IAAI,WAAW,GAAG,mBAAmB,CAAC,MAAM,CAAC,CAAC;4BAC9C,IAAI,WAAW,KAAK,SAAS,EAAE;gCAC7B,MAAM,IAAI,KAAK,CAAC,2BAA2B,CAAC,CAAC;6BAC9C;4BACD,IAAI,cAAc,GAAG,IAAI,CAAC,GAAG,CAC3B,UAAU,CAAC,KAAK,GAAG,WAAW,GAAG,QAAQ,CAC1C,CAAC;4BAEF,IAAI,cAAc,GAAG,CAAC,GAAG,QAAQ,EAAE;gCACjC,SAAS,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;6BAC3C;yBACF;qBACF;iBACF;aACF;YACD,SAAS,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;SACtC;KACF;IACD,OAAO,SAAS,CAAC;AACnB,CAAC"}

package/lib-esm/assignment/utils/getAssignment/exploreTree.js

@@ -0,0 +1,89 @@
+import { partialScore } from './partialScore';
+export function exploreTree(props, infoByAtomTypes, partial, store) {
+    const { currentAtomTypes, restrictionByCS, timeout, timeStart, maxSolutions, targets, predictions, correlations, lowerBoundScore, possibleAssignmentMap, diaIDPeerPossibleAssignment, } = props;
+    const currentDate = new Date();
+    if (currentDate.getTime() - timeStart > timeout) {
+        new Error('timeout expired');
+        return store;
+    }
+    for (const atomType of currentAtomTypes) {
+        const { currentIndex, nSources } = infoByAtomTypes[atomType];
+        if (currentIndex >= nSources - 1 &&
+            partial[atomType][currentIndex] !== null) {
+            continue;
+        }
+        const diaID = diaIDPeerPossibleAssignment[atomType][currentIndex];
+        const possibleAssignments = possibleAssignmentMap[atomType][diaID];
+        for (let targetID of possibleAssignments) {
+            partial[atomType][currentIndex] = targetID;
+            let score = partialScore(partial, {
+                diaIDPeerPossibleAssignment,
+                infoByAtomTypes,
+                restrictionByCS,
+                predictions,
+                correlations,
+                targets,
+            });
+            if (score === 0) {
+                continue;
+            }
+            if (isLastOne(currentAtomTypes, infoByAtomTypes) &&
+                score >= lowerBoundScore) {
+                addSolution(store, { predictions, partial, score, maxSolutions });
+            }
+            else {
+                const newInfo = JSON.parse(JSON.stringify(infoByAtomTypes));
+                newInfo[atomType].currentIndex += 1;
+                exploreTree({
+                    currentAtomTypes,
+                    restrictionByCS,
+                    timeout,
+                    timeStart,
+                    maxSolutions,
+                    targets,
+                    predictions,
+                    correlations,
+                    lowerBoundScore,
+                    possibleAssignmentMap,
+                    diaIDPeerPossibleAssignment,
+                }, newInfo, JSON.parse(JSON.stringify(partial)), store);
+            }
+        }
+    }
+}
+function addSolution(store, props) {
+    let { score, maxSolutions, partial, predictions } = props;
+    score /= doubleAssignmentPenalty(partial, predictions);
+    let solution = {
+        assignment: JSON.parse(JSON.stringify(partial)),
+        score,
+    };
+    if (store.nSolutions >= maxSolutions) {
+        if (solution.score > store.solutions.last().score) {
+            store.solutions.pollLast();
+            store.solutions.add(solution);
+        }
+    }
+    else {
+        store.solutions.add(solution);
+        store.nSolutions++;
+    }
+}
+function isLastOne(currentAtomTypes, infoByAtomTypes) {
+    let lastOne = true;
+    for (const atomType of currentAtomTypes) {
+        const { currentIndex, nSources } = infoByAtomTypes[atomType];
+        lastOne = lastOne && currentIndex >= nSources - 1;
+    }
+    return lastOne;
+}
+function doubleAssignmentPenalty(partial, predictions) {
+    let nbDoubleAssignment = 0;
+    for (const atomType in predictions) {
+        const nbSources = Object.keys(predictions[atomType]).length;
+        let assignments = new Set(partial[atomType]);
+        nbDoubleAssignment += nbSources - assignments.size;
+    }
+    return nbDoubleAssignment > 0 ? 2 * nbDoubleAssignment : 1;
+}
+//# sourceMappingURL=exploreTree.js.map

package/lib-esm/assignment/utils/getAssignment/exploreTree.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"exploreTree.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/exploreTree.ts"],"names":[],"mappings":"AAeA,OAAO,EAAE,YAAY,EAAE,MAAM,gBAAgB,CAAC;AAsB9C,MAAM,UAAU,WAAW,CACzB,KAA4B,EAC5B,eAA+B,EAC/B,OAAgB,EAChB,KAAuB;IAEvB,MAAM,EACJ,gBAAgB,EAChB,eAAe,EACf,OAAO,EACP,SAAS,EACT,YAAY,EACZ,OAAO,EACP,WAAW,EACX,YAAY,EACZ,eAAe,EACf,qBAAqB,EACrB,2BAA2B,GAC5B,GAAG,KAAK,CAAC;IAEV,MAAM,WAAW,GAAG,IAAI,IAAI,EAAE,CAAC;IAC/B,IAAI,WAAW,CAAC,OAAO,EAAE,GAAG,SAAS,GAAG,OAAO,EAAE;QAC/C,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QAC7B,OAAO,KAAK,CAAC;KACd;IAED,KAAK,MAAM,QAAQ,IAAI,gBAAgB,EAAE;QACvC,MAAM,EAAE,YAAY,EAAE,QAAQ,EAAE,GAAG,eAAe,CAAC,QAAQ,CAAC,CAAC;QAE7D,IACE,YAAY,IAAI,QAAQ,GAAG,CAAC;YAC5B,OAAO,CAAC,QAAQ,CAAC,CAAC,YAAY,CAAC,KAAK,IAAI,EACxC;YACA,SAAS;SACV;QAED,MAAM,KAAK,GAAG,2BAA2B,CAAC,QAAQ,CAAC,CAAC,YAAY,CAAC,CAAC;QAClE,MAAM,mBAAmB,GAAG,qBAAqB,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,CAAC;QAEnE,KAAK,IAAI,QAAQ,IAAI,mBAAmB,EAAE;YACxC,OAAO,CAAC,QAAQ,CAAC,CAAC,YAAY,CAAC,GAAG,QAAQ,CAAC;YAE3C,IAAI,KAAK,GAAG,YAAY,CAAC,OAAO,EAAE;gBAChC,2BAA2B;gBAC3B,eAAe;gBACf,eAAe;gBACf,WAAW;gBACX,YAAY;gBACZ,OAAO;aACR,CAAC,CAAC;YAEH,IAAI,KAAK,KAAK,CAAC,EAAE;gBACf,SAAS;aACV;YAED,IACE,SAAS,CAAC,gBAAgB,EAAE,eAAe,CAAC;gBAC5C,KAAK,IAAI,eAAe,EACxB;gBACA,WAAW,CAAC,KAAK,EAAE,EAAE,WAAW,EAAE,OAAO,EAAE,KAAK,EAAE,YAAY,EAAE,CAAC,CAAC;aACnE;iBAAM;gBACL,MAAM,OAAO,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,eAAe,CAAC,CAAC,CAAC;gBAC5D,OAAO,CAAC,QAAQ,CAAC,CAAC,YAAY,IAAI,CAAC,CAAC;gBACpC,WAAW,CACT;oBACE,gBAAgB;oBAChB,eAAe;oBACf,OAAO;oBACP,SAAS;oBACT,YAAY;oBACZ,OAAO;oBACP,WAAW;oBACX,YAAY;oBACZ,eAAe;oBACf,qBAAqB;oBACrB,2BAA2B;iBAC5B,EACD,OAAO,EACP,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,EACnC,KAAK,CACN,CAAC;aACH;SACF;KACF;AACH,CAAC;AAOD,SAAS,WAAW,CAAC,KAAuB,EAAE,KAAyB;IACrE,IAAI,EAAE,KAAK,EAAE,YAAY,EAAE,OAAO,EAAE,WAAW,EAAE,GAAG,KAAK,CAAC;IAC1D,KAAK,IAAI,uBAAuB,CAAC,OAAO,EAAE,WAAW,CAAC,CAAC;IACvD,IAAI,QAAQ,GAAuB;QACjC,UAAU,EAAE,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;QAC/C,KAAK;KACN,CAAC;IAEF,IAAI,KAAK,CAAC,UAAU,IAAI,YAAY,EAAE;QACpC,IAAI,QAAQ,CAAC,KAAK,GAAG,KAAK,CAAC,SAAS,CAAC,IAAI,EAAE,CAAC,KAAK,EAAE;YACjD,KAAK,CAAC,SAAS,CAAC,QAAQ,EAAE,CAAC;YAC3B,KAAK,CAAC,SAAS,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC;SAC/B;KACF;SAAM;QACL,KAAK,CAAC,SAAS,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC;QAC9B,KAAK,CAAC,UAAU,EAAE,CAAC;KACpB;AACH,CAAC;AAED,SAAS,SAAS,CAChB,gBAA8B,EAC9B,eAA+B;IAE/B,IAAI,OAAO,GAAG,IAAI,CAAC;IACnB,KAAK,MAAM,QAAQ,IAAI,gBAAgB,EAAE;QACvC,MAAM,EAAE,YAAY,EAAE,QAAQ,EAAE,GAAG,eAAe,CAAC,QAAQ,CAAC,CAAC;QAC7D,OAAO,GAAG,OAAO,IAAI,YAAY,IAAI,QAAQ,GAAG,CAAC,CAAC;KACnD;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,uBAAuB,CAC9B,OAAgB,EAChB,WAAkC;IAElC,IAAI,kBAAkB,GAAG,CAAC,CAAC;IAC3B,KAAK,MAAM,QAAQ,IAAI,WAAW,EAAE;QAClC,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,WAAW,CAAC,QAAQ,CAAC,CAAC,CAAC,MAAM,CAAC;QAC5D,IAAI,WAAW,GAAG,IAAI,GAAG,CAAC,OAAO,CAAC,QAAQ,CAAC,CAAC,CAAC;QAC7C,kBAAkB,IAAI,SAAS,GAAG,WAAW,CAAC,IAAI,CAAC;KACpD;IACD,OAAO,kBAAkB,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,kBAAkB,CAAC,CAAC,CAAC,CAAC,CAAC;AAC7D,CAAC"}

package/lib-esm/assignment/utils/getAssignment/formatData.js

@@ -0,0 +1,16 @@
+import { isSpectraData1D } from './isSpectraData1D';
+export function formatData(input = []) {
+    let inputClone = JSON.parse(JSON.stringify(input));
+    let spectra = [];
+    for (const spectraData of inputClone) {
+        const { info } = spectraData;
+        if (isSpectraData1D(spectraData)) {
+            spectra.push({ info, ranges: { values: spectraData.ranges } });
+        }
+        else {
+            spectra.push({ info, zones: { values: spectraData.zones } });
+        }
+    }
+    return spectra;
+}
+//# sourceMappingURL=formatData.js.map

package/lib-esm/assignment/utils/getAssignment/formatData.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"formatData.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/formatData.ts"],"names":[],"mappings":"AAOA,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AAapD,MAAM,UAAU,UAAU,CACxB,QAA8B,EAAE;IAEhC,IAAI,UAAU,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAyB,CAAC;IAC3E,IAAI,OAAO,GAA2B,EAAE,CAAC;IACzC,KAAK,MAAM,WAAW,IAAI,UAAU,EAAE;QACpC,MAAM,EAAE,IAAI,EAAE,GAAG,WAAW,CAAC;QAC7B,IAAI,eAAe,CAAC,WAAW,CAAC,EAAE;YAChC,OAAO,CAAC,IAAI,CAAC,EAAE,IAAI,EAAE,MAAM,EAAE,EAAE,MAAM,EAAE,WAAW,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC;SAChE;aAAM;YACL,OAAO,CAAC,IAAI,CAAC,EAAE,IAAI,EAAE,KAAK,EAAE,EAAE,MAAM,EAAE,WAAW,CAAC,KAAK,EAAE,EAAE,CAAC,CAAC;SAC9D;KACF;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}

package/lib-esm/assignment/utils/getAssignment/getIntegrationOfAttachedProtons.js

@@ -0,0 +1,10 @@
+export function getIntegrationOfAttachedProtons(target, correlations) {
+    const { H: attachment = [] } = target.attachment;
+    let integration = 0;
+    for (const match of attachment) {
+        const correlation = correlations[match];
+        integration += Number(correlation.link[0].signal.integration);
+    }
+    return integration;
+}
+//# sourceMappingURL=getIntegrationOfAttachedProtons.js.map

package/lib-esm/assignment/utils/getAssignment/getIntegrationOfAttachedProtons.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"getIntegrationOfAttachedProtons.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/getIntegrationOfAttachedProtons.ts"],"names":[],"mappings":"AAIA,MAAM,UAAU,+BAA+B,CAC7C,MAAkC,EAClC,YAAoB;IAEpB,MAAM,EAAE,CAAC,EAAE,UAAU,GAAG,EAAE,EAAE,GAAG,MAAM,CAAC,UAAU,CAAC;IACjD,IAAI,WAAW,GAAG,CAAC,CAAC;IACpB,KAAK,MAAM,KAAK,IAAI,UAAU,EAAE;QAC9B,MAAM,WAAW,GAAG,YAAY,CAAC,KAAK,CAAC,CAAC;QACxC,WAAW,IAAI,MAAM,CAAC,WAAW,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC,WAAW,CAAC,CAAC;KAC/D;IACD,OAAO,WAAW,CAAC;AACrB,CAAC"}

package/lib-esm/assignment/utils/getAssignment/getTargetsAndCorrelations.js

@@ -0,0 +1,33 @@
+import { buildCorrelationData } from 'nmr-correlation';
+import { formatData } from './formatData';
+import { getIntegrationOfAttachedProtons } from './getIntegrationOfAttachedProtons';
+export function getTargetsAndCorrelations(spectra, options = {}) {
+    //add indirect links, if a carbon C1 is attached to a proton H1 that correlating
+    //with carbon C2, so the carbon C1 and C2 are also correlating
+    const { tolerance = { C: 0.25, H: 0.05 } } = options;
+    const spectraData = formatData(spectra);
+    const { values: correlations } = buildCorrelationData(spectraData, {
+        tolerance,
+    });
+    let targets = {};
+    for (const correlation of correlations) {
+        if (correlation.pseudo)
+            continue;
+        const { id: targetID, atomType } = correlation;
+        if (!targets[atomType])
+            targets[atomType] = {};
+        targets[atomType][targetID] = correlation;
+        if (atomType === 'H') {
+            targets[atomType][targetID].integration =
+                correlation.link[0].signal.integration;
+        }
+        else {
+            targets[atomType][targetID].integration = getIntegrationOfAttachedProtons(correlation, correlations);
+        }
+    }
+    return {
+        targets,
+        correlations,
+    };
+}
+//# sourceMappingURL=getTargetsAndCorrelations.js.map

package/lib-esm/assignment/utils/getAssignment/getTargetsAndCorrelations.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"getTargetsAndCorrelations.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/getTargetsAndCorrelations.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,oBAAoB,EAAE,MAAM,iBAAiB,CAAC;AAIvD,OAAO,EAAE,UAAU,EAAE,MAAM,cAAc,CAAC;AAC1C,OAAO,EAAE,+BAA+B,EAAE,MAAM,mCAAmC,CAAC;AAsBpF,MAAM,UAAU,yBAAyB,CACvC,OAA6B,EAC7B,UAAe,EAAE;IAEjB,gFAAgF;IAChF,8DAA8D;IAE9D,MAAM,EAAE,SAAS,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,GAAG,OAAO,CAAC;IAErD,MAAM,WAAW,GAAG,UAAU,CAAC,OAAO,CAAC,CAAC;IACxC,MAAM,EAAE,MAAM,EAAE,YAAY,EAAE,GAAG,oBAAoB,CAAC,WAAW,EAAE;QACjE,SAAS;KACV,CAAC,CAAC;IAEH,IAAI,OAAO,GAAQ,EAAE,CAAC;IACtB,KAAK,MAAM,WAAW,IAAI,YAAY,EAAE;QACtC,IAAI,WAAW,CAAC,MAAM;YAAE,SAAS;QACjC,MAAM,EAAE,EAAE,EAAE,QAAQ,EAAE,QAAQ,EAAE,GAAG,WAAW,CAAC;QAC/C,IAAI,CAAC,OAAO,CAAC,QAAQ,CAAC;YAAE,OAAO,CAAC,QAAQ,CAAC,GAAG,EAAE,CAAC;QAC/C,OAAO,CAAC,QAAQ,CAAC,CAAC,QAAQ,CAAC,GAAG,WAAW,CAAC;QAC1C,IAAI,QAAQ,KAAK,GAAG,EAAE;YACpB,OAAO,CAAC,QAAQ,CAAC,CAAC,QAAQ,CAAC,CAAC,WAAW;gBACrC,WAAW,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC,WAAW,CAAC;SAC1C;aAAM;YACL,OAAO,CAAC,QAAQ,CAAC,CAAC,QAAQ,CAAC,CAAC,WAAW,GAAG,+BAA+B,CACvE,WAAW,EACX,YAAY,CACb,CAAC;SACH;KACF;IAED,OAAO;QACL,OAAO;QACP,YAAY;KACb,CAAC;AACJ,CAAC"}

package/lib-esm/assignment/utils/getAssignment/getWorkFlow.js

@@ -0,0 +1,50 @@
+/**
+ * if hsqc is present in experimentTypes we can just predict 13C
+ * spectrum and try to assign the carbons first.
+ * @param {*} correlations
+ * @param {*} justAssign
+ */
+function getWorkFlow(correlations, justAssign = []) {
+    const experimentTypes = extractExperimentType(correlations);
+    const { hasHSQC, types } = experimentTypes;
+    if (justAssign.length > 0) {
+        return { assignmentOrder: justAssign, experimentTypes };
+    }
+    const assignmentOrder = [];
+    if (hasHSQC) {
+        assignmentOrder.push(['C'], ['H']);
+    }
+    else {
+        assignmentOrder.push(types.filter((type) => type === 'H' || type === 'C'));
+    }
+    return { assignmentOrder, experimentTypes };
+}
+export default getWorkFlow;
+function extractExperimentType(correlations) {
+    const types = [];
+    for (const correlation of correlations) {
+        let experimentType = correlation.experimentType;
+        if (experimentType === '1d') {
+            experimentType = `${correlation.atomType.toUpperCase()}`;
+        }
+        if (!types.includes(experimentType)) {
+            types.push(experimentType);
+        }
+        for (const link of correlation.link) {
+            experimentType = link.experimentType;
+            if (experimentType === '1d') {
+                experimentType = `${link.atomType[0].toUpperCase()}`;
+            }
+            if (!types.includes(experimentType)) {
+                types.push(experimentType);
+            }
+        }
+    }
+    return {
+        types,
+        hasProton: types.includes('H'),
+        hasCarbon: types.includes('C'),
+        hasHSQC: types.includes('hsqc'),
+    };
+}
+//# sourceMappingURL=getWorkFlow.js.map

package/lib-esm/assignment/utils/getAssignment/getWorkFlow.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"getWorkFlow.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/getWorkFlow.ts"],"names":[],"mappings":"AAGA;;;;;GAKG;AAEH,SAAS,WAAW,CAClB,YAAoB,EACpB,aAAiC,EAAE;IAEnC,MAAM,eAAe,GAAG,qBAAqB,CAAC,YAAY,CAAC,CAAC;IAE5D,MAAM,EAAE,OAAO,EAAE,KAAK,EAAE,GAAG,eAAe,CAAC;IAE3C,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC,EAAE;QACzB,OAAO,EAAE,eAAe,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC;KACzD;IAED,MAAM,eAAe,GAAuB,EAAE,CAAC;IAE/C,IAAI,OAAO,EAAE;QACX,eAAe,CAAC,IAAI,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC;KACpC;SAAM;QACL,eAAe,CAAC,IAAI,CAClB,KAAK,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,KAAK,GAAG,IAAI,IAAI,KAAK,GAAG,CAAgB,CACpE,CAAC;KACH;IAED,OAAO,EAAE,eAAe,EAAE,eAAe,EAAE,CAAC;AAC9C,CAAC;AAED,eAAe,WAAW,CAAC;AAS3B,SAAS,qBAAqB,CAAC,YAAoB;IACjD,MAAM,KAAK,GAAa,EAAE,CAAC;IAC3B,KAAK,MAAM,WAAW,IAAI,YAAY,EAAE;QACtC,IAAI,cAAc,GAAW,WAAW,CAAC,cAAc,CAAC;QACxD,IAAI,cAAc,KAAK,IAAI,EAAE;YAC3B,cAAc,GAAG,GAAG,WAAW,CAAC,QAAQ,CAAC,WAAW,EAAE,EAAE,CAAC;SAC1D;QACD,IAAI,CAAC,KAAK,CAAC,QAAQ,CAAC,cAAc,CAAC,EAAE;YACnC,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;SAC5B;QACD,KAAK,MAAM,IAAI,IAAI,WAAW,CAAC,IAAI,EAAE;YACnC,cAAc,GAAG,IAAI,CAAC,cAAc,CAAC;YACrC,IAAI,cAAc,KAAK,IAAI,EAAE;gBAC3B,cAAc,GAAG,GAAG,IAAI,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,WAAW,EAAE,EAAE,CAAC;aACtD;YACD,IAAI,CAAC,KAAK,CAAC,QAAQ,CAAC,cAAc,CAAC,EAAE;gBACnC,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;aAC5B;SACF;KACF;IAED,OAAO;QACL,KAAK;QACL,SAAS,EAAE,KAAK,CAAC,QAAQ,CAAC,GAAG,CAAC;QAC9B,SAAS,EAAE,KAAK,CAAC,QAAQ,CAAC,GAAG,CAAC;QAC9B,OAAO,EAAE,KAAK,CAAC,QAAQ,CAAC,MAAM,CAAC;KAChC,CAAC;AACJ,CAAC"}