nmr-processing 10.0.2 → 10.0.3
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/index.d.ts +2 -0
- package/lib/index.js +2 -0
- package/lib/index.js.map +1 -1
- package/lib/ranges/rangesToACS.js +2 -1
- package/lib/ranges/rangesToACS.js.map +1 -1
- package/lib/xyz/xyzAutoSignalsPicking.js +2 -2
- package/lib/xyz/xyzAutoSignalsPicking.js.map +1 -1
- package/lib-esm/index.js +2 -0
- package/lib-esm/index.js.map +1 -1
- package/lib-esm/ranges/rangesToACS.js +2 -1
- package/lib-esm/ranges/rangesToACS.js.map +1 -1
- package/lib-esm/xyz/xyzAutoSignalsPicking.js +2 -2
- package/lib-esm/xyz/xyzAutoSignalsPicking.js.map +1 -1
- package/package.json +1 -1
- package/src/index.ts +2 -0
- package/src/ranges/rangesToACS.ts +2 -1
- package/src/xyz/xyzAutoSignalsPicking.ts +2 -4
package/lib/index.d.ts
CHANGED
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@@ -20,6 +20,8 @@ export * from './signal/signalJoinCouplings';
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export * from './signal/signalMultiplicityPattern';
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export * from './prediction/predict';
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export * from './prediction/predictSpectra';
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+
export * from './prediction/utils/isEmptyMolecule';
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+
export * from './prediction/utils/isMolfileNotEmpty';
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export * from './utilities/resurrect';
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export * from './utilities/rangeFromSignal';
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export * from './utilities/getFrequency';
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package/lib/index.js
CHANGED
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@@ -49,6 +49,8 @@ __exportStar(require("./signal/signalJoinCouplings"), exports);
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__exportStar(require("./signal/signalMultiplicityPattern"), exports);
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__exportStar(require("./prediction/predict"), exports);
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__exportStar(require("./prediction/predictSpectra"), exports);
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+
__exportStar(require("./prediction/utils/isEmptyMolecule"), exports);
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+
__exportStar(require("./prediction/utils/isMolfileNotEmpty"), exports);
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__exportStar(require("./utilities/resurrect"), exports);
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__exportStar(require("./utilities/rangeFromSignal"), exports);
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__exportStar(require("./utilities/getFrequency"), exports);
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package/lib/index.js.map
CHANGED
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;;;;;AAAA,qDAAmC;AACnC,yDAAuC;AACvC,2DAAyC;AACzC,+DAA6C;AAE7C,gEAA8C;AAC9C,oDAAkC;AAClC,mDAAiC;AAEjC,gEAA8C;AAC9C,iEAA+C;AAC/C,8DAA4C;AAE5C,uDAAqC;AACrC,sDAAoC;AAEpC,4DAA0C;AAC1C,wDAAsC;AACtC,yDAAuC;AACvC,4DAA0C;AAC1C,yDAAuC;AACvC,kEAAgD;AAChD,+DAA6C;AAC7C,qEAAmD;AAEnD,uDAAqC;AACrC,8DAA4C;
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+
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;;;;;AAAA,qDAAmC;AACnC,yDAAuC;AACvC,2DAAyC;AACzC,+DAA6C;AAE7C,gEAA8C;AAC9C,oDAAkC;AAClC,mDAAiC;AAEjC,gEAA8C;AAC9C,iEAA+C;AAC/C,8DAA4C;AAE5C,uDAAqC;AACrC,sDAAoC;AAEpC,4DAA0C;AAC1C,wDAAsC;AACtC,yDAAuC;AACvC,4DAA0C;AAC1C,yDAAuC;AACvC,kEAAgD;AAChD,+DAA6C;AAC7C,qEAAmD;AAEnD,uDAAqC;AACrC,8DAA4C;AAC5C,qEAAmD;AACnD,uEAAqD;AAErD,wDAAsC;AACtC,8DAA4C;AAC5C,2DAAyC;AACzC,+DAA6C;AAE7C,0DAAwC;AACxC,2DAAyC;AACzC,2DAAyC;AAEzC,4DAA0C;AAC1C,8DAA4C;AAC5C,wDAAsC;AACtC,4DAA0C;AAE1C,0DAAwC;AACxC,+DAA6C;AAC7C,+DAA6C;AAE7C,6DAA2C;AAC3C,6DAA2C;AAE3C,4DAA0C;AAE1C,mEAAiD;AAEjD,+DAA6C;AAC7C,+DAA6C;AAC7C,gEAA8C;AAC9C,mEAAiD;AACjD,oEAAkD;AAElD,kDAAgC;AAChC,yEAAyD;AACzD,iEAA+C;AAC/C,6EAA2D;AAC3D,gEAA8C;AAC9C,iEAA+C;AAC/C,oEAAkD;AAClD,oEAAkD;AAClD,yEAAuD;AACvD,kFAAgE;AAChE,qFAAmE;AACnE,sFAAsE"}
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@@ -1,6 +1,7 @@
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"use strict";
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.rangesToACS = void 0;
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const is_any_array_1 = require("is-any-array");
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const signalJoinCouplings_1 = require("../signal/signalJoinCouplings");
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const signalMultiplicityPattern_1 = require("../signal/signalMultiplicityPattern");
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const globalOptions = {
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@@ -209,7 +210,7 @@ function formatAssignment(assignment) {
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return assignment;
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}
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function pushCoupling(signal, parenthesis, options) {
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if (
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if ((0, is_any_array_1.isAnyArray)(signal.js) && signal.js.length > 0) {
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signal.js.sort((a, b) => {
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return b.coupling - a.coupling;
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});
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@@ -1 +1 @@
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-
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+
{"version":3,"file":"rangesToACS.js","sourceRoot":"","sources":["../../src/ranges/rangesToACS.ts"],"names":[],"mappings":";;;AAAA,+CAA0C;AAC1C,uEAAoE;AACpE,mFAAgF;AAIhF,MAAM,aAAa,GAQf;IACF,CAAC,EAAE;QACD,OAAO,EAAE,IAAI;QACb,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;IACD,CAAC,EAAE;QACD,OAAO,EAAE,KAAK;QACd,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;IACD,CAAC,EAAE;QACD,OAAO,EAAE,KAAK;QACd,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;CACF,CAAC;AAmCF,SAAgB,WAAW,CACzB,MAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,CAAC,OAAO,CAAC,OAAO;QAAE,OAAO,CAAC,OAAO,GAAG,IAAI,CAAC;IAC7C,MAAM,OAAO,GAAG,OAAO,CAAC,OAAO,CAAC,WAAW,EAAE,CAAC,OAAO,CAAC,QAAQ,EAAE,EAAE,CAAC,CAAC;IACpE,MAAM,cAAc,GAAG,aAAa,CAAC,OAAO,CAAC,CAAC;IAC9C,OAAO,GAAG;QACR,GAAG,cAAc;QACjB,SAAS,EAAE,KAAK;QAChB,MAAM,EAAE,MAAM;QACd,GAAG,OAAO;KACX,CAAC;IAEF,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CAAC,CAAC;IAC5C,IAAI,OAAO,CAAC,SAAS,KAAK,IAAI,EAAE;QAC9B,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;YACnB,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;YACrC,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;YACrC,OAAO,KAAK,GAAG,KAAK,CAAC;QACvB,CAAC,CAAC,CAAC;KACJ;IAED,IAAI,SAAS,GAAG,SAAS,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC;IAC3C,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC;QAAE,SAAS,IAAI,GAAG,CAAC;IAE3C,OAAO,SAAS,CAAC;AACnB,CAAC;AA3BD,kCA2BC;AAED,SAAS,SAAS,CAAC,MAAkB,EAAE,OAAY;IACjD,IAAI,GAAG,GAAG,kBAAkB,CAAC,OAAO,CAAC,CAAC;IACtC,IAAI,GAAG,CAAC,MAAM,KAAK,CAAC;QAAE,GAAG,GAAG,IAAI,CAAC;IACjC,MAAM,SAAS,GAAa,EAAE,CAAC;IAC/B,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,IAAI,WAAW,CAAC,KAAK,CAAC,IAAI,EAAE,OAAO,CAAC,MAAM,CAAC;YAAE,SAAS;QACtD,SAAS,CAAC,KAAK,EAAE,SAAS,EAAE,OAAO,CAAC,CAAC;KACtC;IACD,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC,EAAE;QACxB,OAAO,GAAG,GAAG,SAAS,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;KACnC;SAAM;QACL,OAAO,EAAE,CAAC;KACX;AACH,CAAC;AAED,SAAS,kBAAkB,CAAC,OAAY;IACtC,MAAM,WAAW,GAAG,EAAE,CAAC;IACvB,IAAI,OAAO,GAAG,GAAG,aAAa,CAAC,OAAO,CAAC,OAAO,CAAC,MAAM,CAAC;IACtD,IAAI,OAAO,CAAC,OAAO,EAAE;QACnB,WAAW,CAAC,IAAI,CAAC,QAAQ,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC;KAC7C;IACD,IAAI,OAAO,CAAC,iBAAiB,EAAE;QAC7B,WAAW,CAAC,IAAI,CAAC,GAAG,CAAC,OAAO,CAAC,iBAAiB,GAAG,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;KACvE;IACD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC,EAAE;QAC1B,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,OAAO,CAAC;KAC/C;SAAM;QACL,OAAO,IAAI,MAAM,CAAC;KACnB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,SAAS,CAAC,KAAe,EAAE,SAAmB,EAAE,OAAY;IACnE,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,IAAI,WAAW,GAAQ,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,CAAC,KAAK,CAAC,IAAI,EAAE,KAAK,CAAC,EAAE,CAAC,CAAC;IAEtC,IAAI,KAAK,CAAC,OAAO,EAAE;QACjB,KAAK,CAAC,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAClC,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE,OAAO,CAAC,MAAM,CAAC,CACtD,CAAC;KACH;IAED,IAAI,KAAK,CAAC,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;QAC7C,MAAM,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC;QAC9B,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;YACtB,IAAI,OAAO,CAAC,SAAS,KAAK,IAAI,EAAE;gBAC9B,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;oBACpB,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;gBAC3B,CAAC,CAAC,CAAC;aACJ;YACD,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;YAC3D,OAAO,IAAI,KAAK,WAAW,CAAC,KAAK,EAAE,OAAO,CAAC,EAAE,CAAC;YAE9C,IACE,OAAO,CAAC,IAAI,CACV,CAAC,MAAM,EAAE,EAAE,CACT,MAAM,CAAC,YAAY,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC,CAAC,CAC7D,EACD;gBACA,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;oBAC5B,WAAW,GAAG,EAAE,CAAC;oBACjB,IAAI,MAAM,CAAC,KAAK,KAAK,SAAS,EAAE;wBAC9B,OAAO,GAAG,eAAe,CAAC,OAAO,CAAC,CAAC;wBACnC,OAAO,IAAI,MAAM,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC;qBACzD;oBACD,MAAM,KAAK,GAAa;wBACtB,IAAI,EAAE,MAAM,CAAC,gBAAgB;wBAC7B,EAAE,EAAE,MAAM,CAAC,gBAAgB;qBAC5B,CAAC;oBACF,YAAY,CAAC,KAAK,EAAE,MAAM,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;oBAClD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;wBAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;iBACvE;aACF;YACD,OAAO,IAAI,GAAG,CAAC;SAChB;aAAM;YACL,WAAW,GAAG,EAAE,CAAC;YACjB,IAAI,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,KAAK,SAAS,EAAE;gBAClC,OAAO,IAAI,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC;gBAC5D,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBACtD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;aACvE;iBAAM;gBACL,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;gBAC3D,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBACtD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,GAAG,CAAC;aAC5D;SACF;KACF;SAAM;QACL,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;QAC3D,MAAM,MAAM,GAAQ,EAAE,CAAC;QACvB,YAAY,CAAC,KAAK,EAAE,MA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|
@@ -36,6 +36,7 @@ const determineRealTop_1 = require("../peaks/util/determineRealTop");
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|
36
36
|
const getKernel_1 = require("../peaks/util/getKernel");
|
|
37
37
|
const PeakOptimizer = __importStar(require("../peaks/util/peakOptimizer"));
|
|
38
38
|
const padData_1 = require("./util/padData");
|
|
39
|
+
const is_any_array_1 = require("is-any-array");
|
|
39
40
|
const smallFilter = [
|
|
40
41
|
[0, 0, 1, 2, 2, 2, 1, 0, 0],
|
|
41
42
|
[0, 1, 4, 7, 7, 7, 4, 1, 0],
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|
@@ -50,8 +51,7 @@ const smallFilter = [
|
|
|
50
51
|
function xyzAutoSignalsPicking(spectraData, options) {
|
|
51
52
|
const { sizeToPad = 14, realTopDetection = true, nuclei = ['1H', '1H'], observedFrequencies, enhanceSymmetry = false, clean = true, maxPercentCutOff = 0.03, tolerances = [24, 24], convolutionByFFT = true, kernel: kernelOptions, } = options;
|
|
52
53
|
let { thresholdFactor = 0.5 } = options;
|
|
53
|
-
if (
|
|
54
|
-
!ArrayBuffer.isView(observedFrequencies)) {
|
|
54
|
+
if ((0, is_any_array_1.isAnyArray)(observedFrequencies)) {
|
|
55
55
|
throw new Error('observedFrequencies is mandatory');
|
|
56
56
|
}
|
|
57
57
|
thresholdFactor = thresholdFactor === 0 ? 1 : Math.abs(thresholdFactor);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzAutoSignalsPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoSignalsPicking.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;;;;;AAAA,uCAAgD;AAEhD,mEAAqD;AACrD,0EAA4D;AAE5D,gFAAoD;AAEpD,+DAA4D;AAC5D,qEAAkE;AAClE,uDAAoD;AAEpD,2EAA6D;AAI7D,4CAAyC;
|
|
1
|
+
{"version":3,"file":"xyzAutoSignalsPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoSignalsPicking.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;;;;;AAAA,uCAAgD;AAEhD,mEAAqD;AACrD,0EAA4D;AAE5D,gFAAoD;AAEpD,+DAA4D;AAC5D,qEAAkE;AAClE,uDAAoD;AAEpD,2EAA6D;AAI7D,4CAAyC;AACzC,+CAA0C;AAE1C,MAAM,WAAW,GAAG;IAClB,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;CAC5B,CAAC;AA+DF,SAAgB,qBAAqB,CACnC,WAA6B,EAC7B,OAAqC;IAErC,MAAM,EACJ,SAAS,GAAG,EAAE,EACd,gBAAgB,GAAG,IAAI,EACvB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,EACnB,eAAe,GAAG,KAAK,EACvB,KAAK,GAAG,IAAI,EACZ,gBAAgB,GAAG,IAAI,EACvB,UAAU,GAAG,CAAC,EAAE,EAAE,EAAE,CAAC,EACrB,gBAAgB,GAAG,IAAI,EACvB,MAAM,EAAE,aAAa,GACtB,GAAG,OAAO,CAAC;IAEZ,IAAI,EAAE,eAAe,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IAExC,IAAI,IAAA,yBAAU,EAAC,mBAAmB,CAAC,EAAE;QACnC,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACrD;IAED,eAAe,GAAG,eAAe,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,eAAe,CAAC,CAAC;IAExE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IACvC,IAAI,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;IAExC,IAAI,YAAY,GAAG,SAAS,EAAE;QAC5B,WAAW,GAAG,IAAA,iBAAO,EAAC,WAAW,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,CAAC,CAAC;QACzD,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;QACnC,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;KACrC;IAED,MAAM,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAC/D,MAAM,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAE/D,KAAK,IAAI,WAAW,GAAG,CAAC,EAAE,WAAW,GAAG,YAAY,EAAE,WAAW,EAAE,EAAE;QACnE,MAAM,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,WAAW,CAAC,CAAC;QAC5C,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,QAAQ,EAAE,IAAI,EAAE,EAAE;YAC1C,MAAM,KAAK,GAAG,WAAW,GAAG,QAAQ,GAAG,IAAI,CAAC;YAC5C,YAAY,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC;YAC/C,YAAY,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,8CAA8C;SACrF;KACF;IAED,MAAM,MAAM,GAAG,aAAa,CAAC,CAAC,CAAC,IAAA,qBAAS,EAAC,aAAa,CAAC,CAAC,CAAC,CAAC,WAAW,CAAC;IAEtE,MAAM,kBAAkB,GAAG,gBAAgB;QACzC,CAAC,CAAC,WAAW,CAAC,GAAG,CAAC,YAAY,EAAE,MAAM,EAAE;YACpC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC;QACJ,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,YAAY,EAAE,MAAM,EAAE;YACvC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;IAEP,IAAI,QAAQ,GAAG,iBAAiB,CAAC,iBAAiB,CAAC,YAAY,EAAE;QAC/D,YAAY;QACZ,YAAY,EAAE,kBAAkB;QAChC,IAAI,EAAE,YAAY;QAClB,IAAI,EAAE,QAAQ;QACd,OAAO,EAAE,eAAe;KACzB,CAAC,CAAC;IAEH,IAAI,KAAK,EAAE;QACT,sEAAsE;QACtE,QAAQ,GAAG,aAAa,CAAC,KAAK,CAAC,QAAQ,EAAE,gBAAgB,CAAC,CAAC;KAC5D;IAED,IAAI,OAAO,GAAG,eAAe,CAAC,IAAA,6BAAa,EAAC,QAAQ,CAAC,EAAE;QACrD,KAAK,EAAE,YAAY;QACnB,KAAK,EAAE,QAAQ;QACf,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,YAAY;QACZ,YAAY;QACZ,UAAU;QACV,MAAM;QACN,mBAAmB;QACnB,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,eAAe,EAAE;QACnB,OAAO,GAAG,aAAa,CAAC,eAAe,CAAC,OAAO,CAAC,CAAC;KAClD;IAED,OAAO,OAAO,CAAC;AACjB,CAAC;AA3FD,sDA2FC;AAuBD,SAAS,eAAe,CACtB,KAAU,EACV,OAA+B;IAE/B,MAAM,EACJ,KAAK,EACL,KAAK,EACL,YAAY,EACZ,YAAY,EACZ,mBAAmB,EACnB,UAAU,EACV,MAAM,EACN,gBAAgB,EAChB,IAAI,EACJ,IAAI,EACJ,IAAI,EACJ,IAAI,GACL,GAAG,OAAO,CAAC;IAEZ,MAAM,CAAC,QAAQ,EAAE,QAAQ,CAAC,GAAG,MAAM,CAAC;IACpC,MAAM,CAAC,UAAU,EAAE,UAAU,CAAC,GAAG,UAAU,CAAC;IAC5C,MAAM,CAAC,iBAAiB,EAAE,iBAAiB,CAAC,GAAG,mBAAmB,CAAC;IAEnE,MAAM,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IACvC,MAAM,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAEvC,IAAI,gBAAgB,EAAE;QACpB,KAAK,GAAG,IAAA,mCAAgB,EAAC,KAAK,EAAE;YAC9B,KAAK;YACL,YAAY;YACZ,YAAY;YACZ,IAAI;YACJ,IAAI;YACJ,IAAI;YACJ,IAAI;SACL,CAAC,CAAC;KACJ;IAED,KAAK,IAAI,CAAC,GAAG,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;QAC1B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;QAC1C,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;QAC1C,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,IA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|
package/lib-esm/index.js
CHANGED
|
@@ -20,6 +20,8 @@ export * from './signal/signalJoinCouplings';
|
|
|
20
20
|
export * from './signal/signalMultiplicityPattern';
|
|
21
21
|
export * from './prediction/predict';
|
|
22
22
|
export * from './prediction/predictSpectra';
|
|
23
|
+
export * from './prediction/utils/isEmptyMolecule';
|
|
24
|
+
export * from './prediction/utils/isMolfileNotEmpty';
|
|
23
25
|
export * from './utilities/resurrect';
|
|
24
26
|
export * from './utilities/rangeFromSignal';
|
|
25
27
|
export * from './utilities/getFrequency';
|
package/lib-esm/index.js.map
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,0BAA0B,CAAC;AACzC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mBAAmB,CAAC;AAClC,cAAc,kBAAkB,CAAC;AAEjC,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AACvC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,wBAAwB,CAAC;AACvC,cAAc,iCAAiC,CAAC;AAChD,cAAc,8BAA8B,CAAC;AAC7C,cAAc,oCAAoC,CAAC;AAEnD,cAAc,sBAAsB,CAAC;AACrC,cAAc,6BAA6B,CAAC;
|
|
1
|
+
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,0BAA0B,CAAC;AACzC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mBAAmB,CAAC;AAClC,cAAc,kBAAkB,CAAC;AAEjC,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AACvC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,wBAAwB,CAAC;AACvC,cAAc,iCAAiC,CAAC;AAChD,cAAc,8BAA8B,CAAC;AAC7C,cAAc,oCAAoC,CAAC;AAEnD,cAAc,sBAAsB,CAAC;AACrC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,oCAAoC,CAAC;AACnD,cAAc,sCAAsC,CAAC;AAErD,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AACzC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,6BAA6B,CAAC;AAC5C,cAAc,uBAAuB,CAAC;AACtC,cAAc,2BAA2B,CAAC;AAE1C,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAE3C,cAAc,2BAA2B,CAAC;AAE1C,cAAc,kCAAkC,CAAC;AAEjD,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAC7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,kCAAkC,CAAC;AACjD,cAAc,mCAAmC,CAAC;AAElD,cAAc,iBAAiB,CAAC;AAChC,OAAO,KAAK,cAAc,MAAM,wBAAwB,CAAC;AACzD,cAAc,gCAAgC,CAAC;AAC/C,cAAc,4CAA4C,CAAC;AAC3D,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,mCAAmC,CAAC;AAClD,cAAc,mCAAmC,CAAC;AAClD,cAAc,wCAAwC,CAAC;AACvD,cAAc,iDAAiD,CAAC;AAChE,cAAc,oDAAoD,CAAC;AACnE,OAAO,KAAK,cAAc,MAAM,qCAAqC,CAAC"}
|
|
@@ -1,3 +1,4 @@
|
|
|
1
|
+
import { isAnyArray } from 'is-any-array';
|
|
1
2
|
import { signalJoinCouplings } from '../signal/signalJoinCouplings';
|
|
2
3
|
import { signalMultiplicityPattern } from '../signal/signalMultiplicityPattern';
|
|
3
4
|
const globalOptions = {
|
|
@@ -205,7 +206,7 @@ function formatAssignment(assignment) {
|
|
|
205
206
|
return assignment;
|
|
206
207
|
}
|
|
207
208
|
function pushCoupling(signal, parenthesis, options) {
|
|
208
|
-
if (
|
|
209
|
+
if (isAnyArray(signal.js) && signal.js.length > 0) {
|
|
209
210
|
signal.js.sort((a, b) => {
|
|
210
211
|
return b.coupling - a.coupling;
|
|
211
212
|
});
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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1
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+
{"version":3,"file":"rangesToACS.js","sourceRoot":"","sources":["../../src/ranges/rangesToACS.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,UAAU,EAAE,MAAM,cAAc,CAAC;AAC1C,OAAO,EAAE,mBAAmB,EAAE,MAAM,+BAA+B,CAAC;AACpE,OAAO,EAAE,yBAAyB,EAAE,MAAM,qCAAqC,CAAC;AAIhF,MAAM,aAAa,GAQf;IACF,CAAC,EAAE;QACD,OAAO,EAAE,IAAI;QACb,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;IACD,CAAC,EAAE;QACD,OAAO,EAAE,KAAK;QACd,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;IACD,CAAC,EAAE;QACD,OAAO,EAAE,KAAK;QACd,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;CACF,CAAC;AAmCF,MAAM,UAAU,WAAW,CACzB,MAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,CAAC,OAAO,CAAC,OAAO;QAAE,OAAO,CAAC,OAAO,GAAG,IAAI,CAAC;IAC7C,MAAM,OAAO,GAAG,OAAO,CAAC,OAAO,CAAC,WAAW,EAAE,CAAC,OAAO,CAAC,QAAQ,EAAE,EAAE,CAAC,CAAC;IACpE,MAAM,cAAc,GAAG,aAAa,CAAC,OAAO,CAAC,CAAC;IAC9C,OAAO,GAAG;QACR,GAAG,cAAc;QACjB,SAAS,EAAE,KAAK;QAChB,MAAM,EAAE,MAAM;QACd,GAAG,OAAO;KACX,CAAC;IAEF,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CAAC,CAAC;IAC5C,IAAI,OAAO,CAAC,SAAS,KAAK,IAAI,EAAE;QAC9B,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;YACnB,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;YACrC,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;YACrC,OAAO,KAAK,GAAG,KAAK,CAAC;QACvB,CAAC,CAAC,CAAC;KACJ;IAED,IAAI,SAAS,GAAG,SAAS,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC;IAC3C,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC;QAAE,SAAS,IAAI,GAAG,CAAC;IAE3C,OAAO,SAAS,CAAC;AACnB,CAAC;AAED,SAAS,SAAS,CAAC,MAAkB,EAAE,OAAY;IACjD,IAAI,GAAG,GAAG,kBAAkB,CAAC,OAAO,CAAC,CAAC;IACtC,IAAI,GAAG,CAAC,MAAM,KAAK,CAAC;QAAE,GAAG,GAAG,IAAI,CAAC;IACjC,MAAM,SAAS,GAAa,EAAE,CAAC;IAC/B,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,IAAI,WAAW,CAAC,KAAK,CAAC,IAAI,EAAE,OAAO,CAAC,MAAM,CAAC;YAAE,SAAS;QACtD,SAAS,CAAC,KAAK,EAAE,SAAS,EAAE,OAAO,CAAC,CAAC;KACtC;IACD,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC,EAAE;QACxB,OAAO,GAAG,GAAG,SAAS,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;KACnC;SAAM;QACL,OAAO,EAAE,CAAC;KACX;AACH,CAAC;AAED,SAAS,kBAAkB,CAAC,OAAY;IACtC,MAAM,WAAW,GAAG,EAAE,CAAC;IACvB,IAAI,OAAO,GAAG,GAAG,aAAa,CAAC,OAAO,CAAC,OAAO,CAAC,MAAM,CAAC;IACtD,IAAI,OAAO,CAAC,OAAO,EAAE;QACnB,WAAW,CAAC,IAAI,CAAC,QAAQ,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC;KAC7C;IACD,IAAI,OAAO,CAAC,iBAAiB,EAAE;QAC7B,WAAW,CAAC,IAAI,CAAC,GAAG,CAAC,OAAO,CAAC,iBAAiB,GAAG,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;KACvE;IACD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC,EAAE;QAC1B,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,OAAO,CAAC;KAC/C;SAAM;QACL,OAAO,IAAI,MAAM,CAAC;KACnB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,SAAS,CAAC,KAAe,EAAE,SAAmB,EAAE,OAAY;IACnE,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,IAAI,WAAW,GAAQ,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,CAAC,KAAK,CAAC,IAAI,EAAE,KAAK,CAAC,EAAE,CAAC,CAAC;IAEtC,IAAI,KAAK,CAAC,OAAO,EAAE;QACjB,KAAK,CAAC,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAClC,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE,OAAO,CAAC,MAAM,CAAC,CACtD,CAAC;KACH;IAED,IAAI,KAAK,CAAC,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;QAC7C,MAAM,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC;QAC9B,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;YACtB,IAAI,OAAO,CAAC,SAAS,KAAK,IAAI,EAAE;gBAC9B,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;oBACpB,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;gBAC3B,CAAC,CAAC,CAAC;aACJ;YACD,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;YAC3D,OAAO,IAAI,KAAK,WAAW,CAAC,KAAK,EAAE,OAAO,CAAC,EAAE,CAAC;YAE9C,IACE,OAAO,CAAC,IAAI,CACV,CAAC,MAAM,EAAE,EAAE,CACT,MAAM,CAAC,YAAY,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC,CAAC,CAC7D,EACD;gBACA,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;oBAC5B,WAAW,GAAG,EAAE,CAAC;oBACjB,IAAI,MAAM,CAAC,KAAK,KAAK,SAAS,EAAE;wBAC9B,OAAO,GAAG,eAAe,CAAC,OAAO,CAAC,CAAC;wBACnC,OAAO,IAAI,MAAM,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC;qBACzD;oBACD,MAAM,KAAK,GAAa;wBACtB,IAAI,EAAE,MAAM,CAAC,gBAAgB;wBAC7B,EAAE,EAAE,MAAM,CAAC,gBAAgB;qBAC5B,CAAC;oBACF,YAAY,CAAC,KAAK,EAAE,MAAM,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;oBAClD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;wBAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;iBACvE;aACF;YACD,OAAO,IAAI,GAAG,CAAC;SAChB;aAAM;YACL,WAAW,GAAG,EAAE,CAAC;YACjB,IAAI,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,KAAK,SAAS,EAAE;gBAClC,OAAO,IAAI,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC;gBAC5D,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBACtD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;aACvE;iBAAM;gBACL,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;gBAC3D,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBACtD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,GAAG,CAAC;aAC5D;SACF;KACF;SAAM;QACL,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC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|
|
@@ -7,6 +7,7 @@ import { determineRealTop } from '../peaks/util/determineRealTop';
|
|
|
7
7
|
import { getKernel } from '../peaks/util/getKernel';
|
|
8
8
|
import * as PeakOptimizer from '../peaks/util/peakOptimizer';
|
|
9
9
|
import { padData } from './util/padData';
|
|
10
|
+
import { isAnyArray } from 'is-any-array';
|
|
10
11
|
const smallFilter = [
|
|
11
12
|
[0, 0, 1, 2, 2, 2, 1, 0, 0],
|
|
12
13
|
[0, 1, 4, 7, 7, 7, 4, 1, 0],
|
|
@@ -21,8 +22,7 @@ const smallFilter = [
|
|
|
21
22
|
export function xyzAutoSignalsPicking(spectraData, options) {
|
|
22
23
|
const { sizeToPad = 14, realTopDetection = true, nuclei = ['1H', '1H'], observedFrequencies, enhanceSymmetry = false, clean = true, maxPercentCutOff = 0.03, tolerances = [24, 24], convolutionByFFT = true, kernel: kernelOptions, } = options;
|
|
23
24
|
let { thresholdFactor = 0.5 } = options;
|
|
24
|
-
if (
|
|
25
|
-
!ArrayBuffer.isView(observedFrequencies)) {
|
|
25
|
+
if (isAnyArray(observedFrequencies)) {
|
|
26
26
|
throw new Error('observedFrequencies is mandatory');
|
|
27
27
|
}
|
|
28
28
|
thresholdFactor = thresholdFactor === 0 ? 1 : Math.abs(thresholdFactor);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzAutoSignalsPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoSignalsPicking.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,KAAK,WAAW,MAAM,uBAAuB,CAAC;AACrD,OAAO,KAAK,iBAAiB,MAAM,wBAAwB,CAAC;AAE5D,OAAO,gBAAgB,MAAM,sBAAsB,CAAC;AAEpD,OAAO,EAAE,aAAa,EAAE,MAAM,6BAA6B,CAAC;AAC5D,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AAClE,OAAO,EAAE,SAAS,EAAE,MAAM,yBAAyB,CAAC;AAEpD,OAAO,KAAK,aAAa,MAAM,6BAA6B,CAAC;AAI7D,OAAO,EAAE,OAAO,EAAE,MAAM,gBAAgB,CAAC;
|
|
1
|
+
{"version":3,"file":"xyzAutoSignalsPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoSignalsPicking.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,KAAK,WAAW,MAAM,uBAAuB,CAAC;AACrD,OAAO,KAAK,iBAAiB,MAAM,wBAAwB,CAAC;AAE5D,OAAO,gBAAgB,MAAM,sBAAsB,CAAC;AAEpD,OAAO,EAAE,aAAa,EAAE,MAAM,6BAA6B,CAAC;AAC5D,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AAClE,OAAO,EAAE,SAAS,EAAE,MAAM,yBAAyB,CAAC;AAEpD,OAAO,KAAK,aAAa,MAAM,6BAA6B,CAAC;AAI7D,OAAO,EAAE,OAAO,EAAE,MAAM,gBAAgB,CAAC;AACzC,OAAO,EAAE,UAAU,EAAE,MAAM,cAAc,CAAC;AAE1C,MAAM,WAAW,GAAG;IAClB,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;CAC5B,CAAC;AA+DF,MAAM,UAAU,qBAAqB,CACnC,WAA6B,EAC7B,OAAqC;IAErC,MAAM,EACJ,SAAS,GAAG,EAAE,EACd,gBAAgB,GAAG,IAAI,EACvB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,EACnB,eAAe,GAAG,KAAK,EACvB,KAAK,GAAG,IAAI,EACZ,gBAAgB,GAAG,IAAI,EACvB,UAAU,GAAG,CAAC,EAAE,EAAE,EAAE,CAAC,EACrB,gBAAgB,GAAG,IAAI,EACvB,MAAM,EAAE,aAAa,GACtB,GAAG,OAAO,CAAC;IAEZ,IAAI,EAAE,eAAe,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IAExC,IAAI,UAAU,CAAC,mBAAmB,CAAC,EAAE;QACnC,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACrD;IAED,eAAe,GAAG,eAAe,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,eAAe,CAAC,CAAC;IAExE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IACvC,IAAI,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;IAExC,IAAI,YAAY,GAAG,SAAS,EAAE;QAC5B,WAAW,GAAG,OAAO,CAAC,WAAW,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,CAAC,CAAC;QACzD,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;QACnC,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;KACrC;IAED,MAAM,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAC/D,MAAM,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAE/D,KAAK,IAAI,WAAW,GAAG,CAAC,EAAE,WAAW,GAAG,YAAY,EAAE,WAAW,EAAE,EAAE;QACnE,MAAM,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,WAAW,CAAC,CAAC;QAC5C,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,QAAQ,EAAE,IAAI,EAAE,EAAE;YAC1C,MAAM,KAAK,GAAG,WAAW,GAAG,QAAQ,GAAG,IAAI,CAAC;YAC5C,YAAY,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC;YAC/C,YAAY,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,8CAA8C;SACrF;KACF;IAED,MAAM,MAAM,GAAG,aAAa,CAAC,CAAC,CAAC,SAAS,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC,WAAW,CAAC;IAEtE,MAAM,kBAAkB,GAAG,gBAAgB;QACzC,CAAC,CAAC,WAAW,CAAC,GAAG,CAAC,YAAY,EAAE,MAAM,EAAE;YACpC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC;QACJ,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,YAAY,EAAE,MAAM,EAAE;YACvC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;IAEP,IAAI,QAAQ,GAAG,iBAAiB,CAAC,iBAAiB,CAAC,YAAY,EAAE;QAC/D,YAAY;QACZ,YAAY,EAAE,kBAAkB;QAChC,IAAI,EAAE,YAAY;QAClB,IAAI,EAAE,QAAQ;QACd,OAAO,EAAE,eAAe;KACzB,CAAC,CAAC;IAEH,IAAI,KAAK,EAAE;QACT,sEAAsE;QACtE,QAAQ,GAAG,aAAa,CAAC,KAAK,CAAC,QAAQ,EAAE,gBAAgB,CAAC,CAAC;KAC5D;IAED,IAAI,OAAO,GAAG,eAAe,CAAC,aAAa,CAAC,QAAQ,CAAC,EAAE;QACrD,KAAK,EAAE,YAAY;QACnB,KAAK,EAAE,QAAQ;QACf,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,YAAY;QACZ,YAAY;QACZ,UAAU;QACV,MAAM;QACN,mBAAmB;QACnB,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,eAAe,EAAE;QACnB,OAAO,GAAG,aAAa,CAAC,eAAe,CAAC,OAAO,CAAC,CAAC;KAClD;IAED,OAAO,OAAO,CAAC;AACjB,CAAC;AAuBD,SAAS,eAAe,CACtB,KAAU,EACV,OAA+B;IAE/B,MAAM,EACJ,KAAK,EACL,KAAK,EACL,YAAY,EACZ,YAAY,EACZ,mBAAmB,EACnB,UAAU,EACV,MAAM,EACN,gBAAgB,EAChB,IAAI,EACJ,IAAI,EACJ,IAAI,EACJ,IAAI,GACL,GAAG,OAAO,CAAC;IAEZ,MAAM,CAAC,QAAQ,EAAE,QAAQ,CAAC,GAAG,MAAM,CAAC;IACpC,MAAM,CAAC,UAAU,EAAE,UAAU,CAAC,GAAG,UAAU,CAAC;IAC5C,MAAM,CAAC,iBAAiB,EAAE,iBAAiB,CAAC,GAAG,mBAAmB,CAAC;IAEnE,MAAM,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IACvC,MAAM,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAEvC,IAAI,gBAAgB,EAAE;QACpB,KAAK,GAAG,gBAAgB,CAAC,KAAK,EAAE;YAC9B,KAAK;YACL,YAAY;YACZ,YAAY;YACZ,IAAI;YACJ,IAAI;YACJ,IAAI;YACJ,IAAI;SACL,CAAC,CAAC;KACJ;IAED,KAAK,IAAI,CAAC,GAAG,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;QAC1B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG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|
package/package.json
CHANGED
package/src/index.ts
CHANGED
|
@@ -25,6 +25,8 @@ export * from './signal/signalMultiplicityPattern';
|
|
|
25
25
|
|
|
26
26
|
export * from './prediction/predict';
|
|
27
27
|
export * from './prediction/predictSpectra';
|
|
28
|
+
export * from './prediction/utils/isEmptyMolecule';
|
|
29
|
+
export * from './prediction/utils/isMolfileNotEmpty';
|
|
28
30
|
|
|
29
31
|
export * from './utilities/resurrect';
|
|
30
32
|
export * from './utilities/rangeFromSignal';
|
|
@@ -1,3 +1,4 @@
|
|
|
1
|
+
import { isAnyArray } from 'is-any-array';
|
|
1
2
|
import { signalJoinCouplings } from '../signal/signalJoinCouplings';
|
|
2
3
|
import { signalMultiplicityPattern } from '../signal/signalMultiplicityPattern';
|
|
3
4
|
import type { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
@@ -280,7 +281,7 @@ function pushCoupling(
|
|
|
280
281
|
parenthesis: string[],
|
|
281
282
|
options: any,
|
|
282
283
|
) {
|
|
283
|
-
if (
|
|
284
|
+
if (isAnyArray(signal.js) && signal.js.length > 0) {
|
|
284
285
|
signal.js.sort((a, b) => {
|
|
285
286
|
return b.coupling - a.coupling;
|
|
286
287
|
});
|
|
@@ -14,6 +14,7 @@ import { MakeMandatory } from '../utilities/MakeMandatory';
|
|
|
14
14
|
|
|
15
15
|
import type { NMRSignal2D } from './NMRSignal2D';
|
|
16
16
|
import { padData } from './util/padData';
|
|
17
|
+
import { isAnyArray } from 'is-any-array';
|
|
17
18
|
|
|
18
19
|
const smallFilter = [
|
|
19
20
|
[0, 0, 1, 2, 2, 2, 1, 0, 0],
|
|
@@ -107,10 +108,7 @@ export function xyzAutoSignalsPicking(
|
|
|
107
108
|
|
|
108
109
|
let { thresholdFactor = 0.5 } = options;
|
|
109
110
|
|
|
110
|
-
if (
|
|
111
|
-
!Array.isArray(observedFrequencies) &&
|
|
112
|
-
!ArrayBuffer.isView(observedFrequencies)
|
|
113
|
-
) {
|
|
111
|
+
if (isAnyArray(observedFrequencies)) {
|
|
114
112
|
throw new Error('observedFrequencies is mandatory');
|
|
115
113
|
}
|
|
116
114
|
|