nmr-processing 10.0.3 → 10.0.4
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/lib/datum/data1d/utils/updateIntegralsRelativeValues.js +1 -1
- package/lib/datum/data1d/utils/updateIntegralsRelativeValues.js.map +1 -1
- package/lib/datum/data1d/utils/updateRangesRelativeValues.js +1 -1
- package/lib/datum/data1d/utils/updateRangesRelativeValues.js.map +1 -1
- package/lib/prediction/predictCarbon.d.ts +2 -1
- package/lib/prediction/predictCarbon.js.map +1 -1
- package/lib-esm/datum/data1d/utils/updateIntegralsRelativeValues.js +1 -1
- package/lib-esm/datum/data1d/utils/updateIntegralsRelativeValues.js.map +1 -1
- package/lib-esm/datum/data1d/utils/updateRangesRelativeValues.js +1 -1
- package/lib-esm/datum/data1d/utils/updateRangesRelativeValues.js.map +1 -1
- package/lib-esm/prediction/predictCarbon.js.map +1 -1
- package/package.json +1 -1
- package/src/datum/data1d/utils/updateIntegralsRelativeValues.ts +5 -1
- package/src/datum/data1d/utils/updateRangesRelativeValues.ts +1 -1
- package/src/prediction/predictCarbon.ts +2 -1
|
@@ -19,7 +19,7 @@ function updateIntegralsRelativeValues(spectrum, forceCalculateIntegral = false)
|
|
|
19
19
|
}
|
|
20
20
|
spectrum.integrals.values = (0, mapValues_1.mapValues)(values, 'integral', factor, checkIntegralKind_1.checkIntegralKind);
|
|
21
21
|
if (!options.isSumConstant && !forceCalculateIntegral) {
|
|
22
|
-
options.sum = (0, getSum_1.getSum)(values, 'integral', checkIntegralKind_1.checkIntegralKind);
|
|
22
|
+
options.sum = (0, getSum_1.getSum)(spectrum.integrals.values, 'integral', checkIntegralKind_1.checkIntegralKind);
|
|
23
23
|
}
|
|
24
24
|
}
|
|
25
25
|
exports.updateIntegralsRelativeValues = updateIntegralsRelativeValues;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"updateIntegralsRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateIntegralsRelativeValues.ts"],"names":[],"mappings":";;;AACA,sDAAmD;AAGnD,2DAAwD;AACxD,2CAAwC;AAExC,SAAgB,6BAA6B,CAC3C,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,SAAS,CAAC;IAE/C,MAAM,UAAU,GAAG,IAAA,eAAM,EAAC,MAAM,EAAE,UAAU,EAAE,qCAAiB,CAAC,CAAC;IAEjE,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,QAAQ,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SACzD;KACF;IAED,QAAQ,CAAC,SAAS,CAAC,MAAM,GAAG,IAAA,qBAAS,EACnC,MAAM,EACN,UAAU,EACV,MAAM,EACN,qCAAiB,CACJ,CAAC;IAEhB,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,IAAA,eAAM,
|
|
1
|
+
{"version":3,"file":"updateIntegralsRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateIntegralsRelativeValues.ts"],"names":[],"mappings":";;;AACA,sDAAmD;AAGnD,2DAAwD;AACxD,2CAAwC;AAExC,SAAgB,6BAA6B,CAC3C,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,SAAS,CAAC;IAE/C,MAAM,UAAU,GAAG,IAAA,eAAM,EAAC,MAAM,EAAE,UAAU,EAAE,qCAAiB,CAAC,CAAC;IAEjE,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,QAAQ,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SACzD;KACF;IAED,QAAQ,CAAC,SAAS,CAAC,MAAM,GAAG,IAAA,qBAAS,EACnC,MAAM,EACN,UAAU,EACV,MAAM,EACN,qCAAiB,CACJ,CAAC;IAEhB,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,IAAA,eAAM,EAClB,QAAQ,CAAC,SAAS,CAAC,MAAM,EACzB,UAAU,EACV,qCAAiB,CAClB,CAAC;KACH;AACH,CAAC;AAhCD,sEAgCC"}
|
|
@@ -19,7 +19,7 @@ function updateRangesRelativeValues(spectrum, forceCalculateIntegral = false) {
|
|
|
19
19
|
}
|
|
20
20
|
spectrum.ranges.values = (0, mapValues_1.mapValues)(values, 'integration', factor, checkRangeKind_1.checkRangeKind);
|
|
21
21
|
if (!options.isSumConstant && !forceCalculateIntegral) {
|
|
22
|
-
options.sum = (0, getSum_1.getSum)(values, 'integration', checkRangeKind_1.checkRangeKind);
|
|
22
|
+
options.sum = (0, getSum_1.getSum)(spectrum.ranges.values, 'integration', checkRangeKind_1.checkRangeKind);
|
|
23
23
|
}
|
|
24
24
|
}
|
|
25
25
|
exports.updateRangesRelativeValues = updateRangesRelativeValues;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"updateRangesRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateRangesRelativeValues.ts"],"names":[],"mappings":";;;AACA,sDAAmD;AAGnD,qDAAkD;AAClD,2CAAwC;AAExC,SAAgB,0BAA0B,CACxC,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,MAAM,CAAC;IAE5C,MAAM,UAAU,GAAG,IAAA,eAAM,EAAC,MAAM,EAAE,UAAU,EAAE,+BAAc,CAAC,CAAC;IAE9D,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,WAAW,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SAC5D;KACF;IAED,QAAQ,CAAC,MAAM,CAAC,MAAM,GAAG,IAAA,qBAAS,EAChC,MAAM,EACN,aAAa,EACb,MAAM,EACN,+BAAc,CACJ,CAAC;IAEb,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,IAAA,eAAM,EAAC,MAAM,EAAE,aAAa,EAAE,+BAAc,CAAC,CAAC;
|
|
1
|
+
{"version":3,"file":"updateRangesRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateRangesRelativeValues.ts"],"names":[],"mappings":";;;AACA,sDAAmD;AAGnD,qDAAkD;AAClD,2CAAwC;AAExC,SAAgB,0BAA0B,CACxC,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,MAAM,CAAC;IAE5C,MAAM,UAAU,GAAG,IAAA,eAAM,EAAC,MAAM,EAAE,UAAU,EAAE,+BAAc,CAAC,CAAC;IAE9D,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,WAAW,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SAC5D;KACF;IAED,QAAQ,CAAC,MAAM,CAAC,MAAM,GAAG,IAAA,qBAAS,EAChC,MAAM,EACN,aAAa,EACb,MAAM,EACN,+BAAc,CACJ,CAAC;IAEb,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,IAAA,eAAM,EAAC,QAAQ,CAAC,MAAM,CAAC,MAAM,EAAE,aAAa,EAAE,+BAAc,CAAC,CAAC;KAC7E;AACH,CAAC;AA5BD,gEA4BC"}
|
|
@@ -1,5 +1,6 @@
|
|
|
1
1
|
import { PredictionBase1D } from './PredictionBase1D';
|
|
2
2
|
import type { DataBaseStructure } from './dataStructure';
|
|
3
|
+
import { GroupedDiaID } from 'openchemlib-utils';
|
|
3
4
|
export interface PredictCarbonOptions {
|
|
4
5
|
/**
|
|
5
6
|
* custom database, each entry in the levels should has
|
|
@@ -19,7 +20,7 @@ export interface PredictCarbonOptions {
|
|
|
19
20
|
/**
|
|
20
21
|
* diastereotopic atom ids.
|
|
21
22
|
*/
|
|
22
|
-
groupedDiaIDs:
|
|
23
|
+
groupedDiaIDs: GroupedDiaID[];
|
|
23
24
|
/**
|
|
24
25
|
* hoses code of the molecule.
|
|
25
26
|
*/
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,iDAA8C;AAE9C,gEAA6D;AAK7D,6DAA0D;AAC1D,mEAAgE;AAChE,iEAA8D;AAC9D,qDAA8D;
|
|
1
|
+
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,iDAA8C;AAE9C,gEAA6D;AAK7D,6DAA0D;AAC1D,mEAAgE;AAChE,iEAA8D;AAC9D,qDAA8D;AAwC9D,SAAS,mBAAmB,CAC1B,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;IACzD,IAAI,CAAC,MAAM,CAAC,MAAM;QAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;IAC3D,IAAI,CAAC,MAAM,CAAC,OAAO;QAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;AAC/D,CAAC;AACD;;;GAGG;AAEI,KAAK,UAAU,aAAa,CACjC,OAA6B;IAE7B,MAAM,EACJ,KAAK,EACL,OAAO,EACP,QAAQ,EACR,aAAa,GAAG,+DAA+D,EAC/E,aAAa,GACd,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,IAAI,IAAA,qCAAiB,EAAC,OAAO,CAAC,EAAE;QAC3C,OAAO,IAAA,iCAAe,EAAC,OAAO,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACpD;SAAM,IAAI,CAAC,IAAA,qCAAiB,EAAC,OAAO,CAAC,EAAE;QACtC,OAAO;YACL,OAAO,EAAE,KAAK;YACd,aAAa,EAAE,EAAE;YACjB,OAAO,EAAE,EAAE;YACX,MAAM,EAAE,EAAE;SACX,CAAC;KACH;IAED,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;KAC5C;IAED,MAAM,QAAQ,GAAG,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC;IAErC,IAAI,EAAE,aAAa,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE3C,IAAI,aAAa,GAAG,QAAQ;QAAE,aAAa,GAAG,QAAQ,CAAC;IAEvD,MAAM,YAAY,GAAG,IAAA,uCAAkB,EAAC;QACtC,aAAa;QACb,KAAK;KACN,CAAC,CAAC;IAEH,MAAM,WAAW,GAAG,IAAA,yBAAW,EAAC,YAAY,EAAE,QAAQ,EAAE;QACtD,aAAa;KACd,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO,EAAE,KAAK;QACd,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;KACvC,CAAC;AACJ,CAAC;AAjDD,sCAiDC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,MAAM,OAAO,GAAG,EAAE,CAAC;IACnB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,EAAE,EAAE,IAAA,SAAU,GAAE;YAChB,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM;YACN,YAAY,EAAE,GAAG;YACjB,OAAO;YACP,SAAS;YACT,EAAE,EAAE,EAAE;SACP,CAAC;QACF,OAAO,CAAC,IAAI,CAAC,MAAqB,CAAC,CAAC;KACrC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,iBAAiB,CAAC,OAAsB;IAC/C,MAAM,aAAa,GAA2C,EAAE,CAAC;IACjE,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,MAAM,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC/B,IAAI,CAAC,aAAa,CAAC,KAAK,CAAC,EAAE;YACzB,aAAa,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,KAAK,CAC/B,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CACG,CAAC;SAC7B;aAAM;YACL,aAAa,CAAC,KAAK,CAAC,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC;YAC/C,aAAa,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC;SAClD;KACF;IACD,OAAO,IAAA,eAAM,EAAC,MAAM,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC,CAAC;AAC9C,CAAC"}
|
|
@@ -16,7 +16,7 @@ export function updateIntegralsRelativeValues(spectrum, forceCalculateIntegral =
|
|
|
16
16
|
}
|
|
17
17
|
spectrum.integrals.values = mapValues(values, 'integral', factor, checkIntegralKind);
|
|
18
18
|
if (!options.isSumConstant && !forceCalculateIntegral) {
|
|
19
|
-
options.sum = getSum(values, 'integral', checkIntegralKind);
|
|
19
|
+
options.sum = getSum(spectrum.integrals.values, 'integral', checkIntegralKind);
|
|
20
20
|
}
|
|
21
21
|
}
|
|
22
22
|
//# sourceMappingURL=updateIntegralsRelativeValues.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"updateIntegralsRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateIntegralsRelativeValues.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,MAAM,EAAE,MAAM,2BAA2B,CAAC;AAGnD,OAAO,EAAE,iBAAiB,EAAE,MAAM,qBAAqB,CAAC;AACxD,OAAO,EAAE,SAAS,EAAE,MAAM,aAAa,CAAC;AAExC,MAAM,UAAU,6BAA6B,CAC3C,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,SAAS,CAAC;IAE/C,MAAM,UAAU,GAAG,MAAM,CAAC,MAAM,EAAE,UAAU,EAAE,iBAAiB,CAAC,CAAC;IAEjE,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,QAAQ,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SACzD;KACF;IAED,QAAQ,CAAC,SAAS,CAAC,MAAM,GAAG,SAAS,CACnC,MAAM,EACN,UAAU,EACV,MAAM,EACN,iBAAiB,CACJ,CAAC;IAEhB,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,MAAM,CAAC,MAAM,
|
|
1
|
+
{"version":3,"file":"updateIntegralsRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateIntegralsRelativeValues.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,MAAM,EAAE,MAAM,2BAA2B,CAAC;AAGnD,OAAO,EAAE,iBAAiB,EAAE,MAAM,qBAAqB,CAAC;AACxD,OAAO,EAAE,SAAS,EAAE,MAAM,aAAa,CAAC;AAExC,MAAM,UAAU,6BAA6B,CAC3C,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,SAAS,CAAC;IAE/C,MAAM,UAAU,GAAG,MAAM,CAAC,MAAM,EAAE,UAAU,EAAE,iBAAiB,CAAC,CAAC;IAEjE,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,QAAQ,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SACzD;KACF;IAED,QAAQ,CAAC,SAAS,CAAC,MAAM,GAAG,SAAS,CACnC,MAAM,EACN,UAAU,EACV,MAAM,EACN,iBAAiB,CACJ,CAAC;IAEhB,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,MAAM,CAClB,QAAQ,CAAC,SAAS,CAAC,MAAM,EACzB,UAAU,EACV,iBAAiB,CAClB,CAAC;KACH;AACH,CAAC"}
|
|
@@ -16,7 +16,7 @@ export function updateRangesRelativeValues(spectrum, forceCalculateIntegral = fa
|
|
|
16
16
|
}
|
|
17
17
|
spectrum.ranges.values = mapValues(values, 'integration', factor, checkRangeKind);
|
|
18
18
|
if (!options.isSumConstant && !forceCalculateIntegral) {
|
|
19
|
-
options.sum = getSum(values, 'integration', checkRangeKind);
|
|
19
|
+
options.sum = getSum(spectrum.ranges.values, 'integration', checkRangeKind);
|
|
20
20
|
}
|
|
21
21
|
}
|
|
22
22
|
//# sourceMappingURL=updateRangesRelativeValues.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"updateRangesRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateRangesRelativeValues.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,MAAM,EAAE,MAAM,2BAA2B,CAAC;AAGnD,OAAO,EAAE,cAAc,EAAE,MAAM,kBAAkB,CAAC;AAClD,OAAO,EAAE,SAAS,EAAE,MAAM,aAAa,CAAC;AAExC,MAAM,UAAU,0BAA0B,CACxC,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,MAAM,CAAC;IAE5C,MAAM,UAAU,GAAG,MAAM,CAAC,MAAM,EAAE,UAAU,EAAE,cAAc,CAAC,CAAC;IAE9D,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,WAAW,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SAC5D;KACF;IAED,QAAQ,CAAC,MAAM,CAAC,MAAM,GAAG,SAAS,CAChC,MAAM,EACN,aAAa,EACb,MAAM,EACN,cAAc,CACJ,CAAC;IAEb,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,MAAM,CAAC,MAAM,EAAE,aAAa,EAAE,cAAc,CAAC,CAAC;
|
|
1
|
+
{"version":3,"file":"updateRangesRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateRangesRelativeValues.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,MAAM,EAAE,MAAM,2BAA2B,CAAC;AAGnD,OAAO,EAAE,cAAc,EAAE,MAAM,kBAAkB,CAAC;AAClD,OAAO,EAAE,SAAS,EAAE,MAAM,aAAa,CAAC;AAExC,MAAM,UAAU,0BAA0B,CACxC,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,MAAM,CAAC;IAE5C,MAAM,UAAU,GAAG,MAAM,CAAC,MAAM,EAAE,UAAU,EAAE,cAAc,CAAC,CAAC;IAE9D,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,WAAW,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SAC5D;KACF;IAED,QAAQ,CAAC,MAAM,CAAC,MAAM,GAAG,SAAS,CAChC,MAAM,EACN,aAAa,EACb,MAAM,EACN,cAAc,CACJ,CAAC;IAEb,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,MAAM,CAAC,QAAQ,CAAC,MAAM,CAAC,MAAM,EAAE,aAAa,EAAE,cAAc,CAAC,CAAC;KAC7E;AACH,CAAC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,EAAE,MAAM,EAAE,MAAM,sBAAsB,CAAC;AAE9C,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAK7D,OAAO,EAAE,eAAe,EAAE,MAAM,yBAAyB,CAAC;AAC1D,OAAO,EAAE,kBAAkB,EAAE,MAAM,4BAA4B,CAAC;AAChE,OAAO,EAAE,iBAAiB,EAAE,MAAM,2BAA2B,CAAC;AAC9D,OAAO,EAAc,WAAW,EAAE,MAAM,qBAAqB,CAAC;
|
|
1
|
+
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,EAAE,MAAM,EAAE,MAAM,sBAAsB,CAAC;AAE9C,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAK7D,OAAO,EAAE,eAAe,EAAE,MAAM,yBAAyB,CAAC;AAC1D,OAAO,EAAE,kBAAkB,EAAE,MAAM,4BAA4B,CAAC;AAChE,OAAO,EAAE,iBAAiB,EAAE,MAAM,2BAA2B,CAAC;AAC9D,OAAO,EAAc,WAAW,EAAE,MAAM,qBAAqB,CAAC;AAwC9D,SAAS,mBAAmB,CAC1B,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;IACzD,IAAI,CAAC,MAAM,CAAC,MAAM;QAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;IAC3D,IAAI,CAAC,MAAM,CAAC,OAAO;QAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;AAC/D,CAAC;AACD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,aAAa,CACjC,OAA6B;IAE7B,MAAM,EACJ,KAAK,EACL,OAAO,EACP,QAAQ,EACR,aAAa,GAAG,+DAA+D,EAC/E,aAAa,GACd,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,IAAI,iBAAiB,CAAC,OAAO,CAAC,EAAE;QAC3C,OAAO,eAAe,CAAC,OAAO,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACpD;SAAM,IAAI,CAAC,iBAAiB,CAAC,OAAO,CAAC,EAAE;QACtC,OAAO;YACL,OAAO,EAAE,KAAK;YACd,aAAa,EAAE,EAAE;YACjB,OAAO,EAAE,EAAE;YACX,MAAM,EAAE,EAAE;SACX,CAAC;KACH;IAED,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;KAC5C;IAED,MAAM,QAAQ,GAAG,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC;IAErC,IAAI,EAAE,aAAa,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE3C,IAAI,aAAa,GAAG,QAAQ;QAAE,aAAa,GAAG,QAAQ,CAAC;IAEvD,MAAM,YAAY,GAAG,kBAAkB,CAAC;QACtC,aAAa;QACb,KAAK;KACN,CAAC,CAAC;IAEH,MAAM,WAAW,GAAG,WAAW,CAAC,YAAY,EAAE,QAAQ,EAAE;QACtD,aAAa;KACd,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO,EAAE,KAAK;QACd,aAAa;QACb,OAAO;QACP,MAAM,EAAE,eAAe,CAAC,aAAa,CAAC;KACvC,CAAC;AACJ,CAAC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,MAAM,OAAO,GAAG,EAAE,CAAC;IACnB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,EAAE,EAAE,UAAU,EAAE;YAChB,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM;YACN,YAAY,EAAE,GAAG;YACjB,OAAO;YACP,SAAS;YACT,EAAE,EAAE,EAAE;SACP,CAAC;QACF,OAAO,CAAC,IAAI,CAAC,MAAqB,CAAC,CAAC;KACrC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,iBAAiB,CAAC,OAAsB;IAC/C,MAAM,aAAa,GAA2C,EAAE,CAAC;IACjE,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,MAAM,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC/B,IAAI,CAAC,aAAa,CAAC,KAAK,CAAC,EAAE;YACzB,aAAa,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,KAAK,CAC/B,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CACG,CAAC;SAC7B;aAAM;YACL,aAAa,CAAC,KAAK,CAAC,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC;YAC/C,aAAa,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC;SAClD;KACF;IACD,OAAO,MAAM,CAAC,MAAM,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC,CAAC;AAC9C,CAAC"}
|
package/package.json
CHANGED
|
@@ -31,6 +31,10 @@ export function updateIntegralsRelativeValues(
|
|
|
31
31
|
) as Integral[];
|
|
32
32
|
|
|
33
33
|
if (!options.isSumConstant && !forceCalculateIntegral) {
|
|
34
|
-
options.sum = getSum(
|
|
34
|
+
options.sum = getSum(
|
|
35
|
+
spectrum.integrals.values,
|
|
36
|
+
'integral',
|
|
37
|
+
checkIntegralKind,
|
|
38
|
+
);
|
|
35
39
|
}
|
|
36
40
|
}
|
|
@@ -31,6 +31,6 @@ export function updateRangesRelativeValues(
|
|
|
31
31
|
) as Range[];
|
|
32
32
|
|
|
33
33
|
if (!options.isSumConstant && !forceCalculateIntegral) {
|
|
34
|
-
options.sum = getSum(values, 'integration', checkRangeKind);
|
|
34
|
+
options.sum = getSum(spectrum.ranges.values, 'integration', checkRangeKind);
|
|
35
35
|
}
|
|
36
36
|
}
|
|
@@ -11,6 +11,7 @@ import { fetchPrediction } from './utils/fetchPrediction';
|
|
|
11
11
|
import { getFilteredIDiaIDs } from './utils/getFilteredIDiaIDs';
|
|
12
12
|
import { isMolfileNotEmpty } from './utils/isMolfileNotEmpty';
|
|
13
13
|
import { Prediction, queryByHose } from './utils/queryByHOSE';
|
|
14
|
+
import { GroupedDiaID } from 'openchemlib-utils';
|
|
14
15
|
|
|
15
16
|
export interface PredictCarbonOptions {
|
|
16
17
|
/**
|
|
@@ -31,7 +32,7 @@ export interface PredictCarbonOptions {
|
|
|
31
32
|
/**
|
|
32
33
|
* diastereotopic atom ids.
|
|
33
34
|
*/
|
|
34
|
-
groupedDiaIDs:
|
|
35
|
+
groupedDiaIDs: GroupedDiaID[];
|
|
35
36
|
/**
|
|
36
37
|
* hoses code of the molecule.
|
|
37
38
|
*/
|