nmr-processing 10.0.4 → 10.0.6
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/FiltersManager.js +1 -0
- package/lib/datum/FiltersManager.js.map +1 -1
- package/lib/datum/data1d/filter1d/baselineCorrection.js +1 -1
- package/lib/datum/data1d/filter1d/baselineCorrection.js.map +1 -1
- package/lib/prediction/predict.js +14 -25
- package/lib/prediction/predict.js.map +1 -1
- package/lib/prediction/predictCOSY.d.ts +2 -20
- package/lib/prediction/predictCOSY.js +2 -2
- package/lib/prediction/predictCOSY.js.map +1 -1
- package/lib/prediction/predictCarbon.d.ts +2 -15
- package/lib/prediction/predictCarbon.js +14 -16
- package/lib/prediction/predictCarbon.js.map +1 -1
- package/lib/prediction/predictHMBC.d.ts +2 -12
- package/lib/prediction/predictHMBC.js +2 -2
- package/lib/prediction/predictHMBC.js.map +1 -1
- package/lib/prediction/predictHSQC.d.ts +2 -12
- package/lib/prediction/predictHSQC.js +2 -2
- package/lib/prediction/predictHSQC.js.map +1 -1
- package/lib/prediction/predictProton.d.ts +2 -9
- package/lib/prediction/predictProton.js +9 -10
- package/lib/prediction/predictProton.js.map +1 -1
- package/lib/prediction/predictSpectra.d.ts +3 -2
- package/lib/prediction/predictSpectra.js +12 -7
- package/lib/prediction/predictSpectra.js.map +1 -1
- package/lib/prediction/utils/predict2D.d.ts +2 -12
- package/lib/prediction/utils/predict2D.js +9 -9
- package/lib/prediction/utils/predict2D.js.map +1 -1
- package/lib/prediction/utils/queryByHOSE.d.ts +2 -1
- package/lib/prediction/utils/queryByHOSE.js +29 -27
- package/lib/prediction/utils/queryByHOSE.js.map +1 -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/datum/FiltersManager.js +1 -0
- package/lib-esm/datum/FiltersManager.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/baselineCorrection.js +1 -1
- package/lib-esm/datum/data1d/filter1d/baselineCorrection.js.map +1 -1
- package/lib-esm/prediction/predict.js +15 -26
- package/lib-esm/prediction/predict.js.map +1 -1
- package/lib-esm/prediction/predictCOSY.js +2 -2
- package/lib-esm/prediction/predictCOSY.js.map +1 -1
- package/lib-esm/prediction/predictCarbon.js +16 -18
- package/lib-esm/prediction/predictCarbon.js.map +1 -1
- package/lib-esm/prediction/predictHMBC.js +2 -2
- package/lib-esm/prediction/predictHMBC.js.map +1 -1
- package/lib-esm/prediction/predictHSQC.js +2 -2
- package/lib-esm/prediction/predictHSQC.js.map +1 -1
- package/lib-esm/prediction/predictProton.js +9 -10
- package/lib-esm/prediction/predictProton.js.map +1 -1
- package/lib-esm/prediction/predictSpectra.js +10 -5
- package/lib-esm/prediction/predictSpectra.js.map +1 -1
- package/lib-esm/prediction/utils/predict2D.js +9 -9
- package/lib-esm/prediction/utils/predict2D.js.map +1 -1
- package/lib-esm/prediction/utils/queryByHOSE.js +29 -27
- package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -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 +2 -2
- package/src/datum/FiltersManager.ts +1 -0
- package/src/datum/data1d/filter1d/baselineCorrection.ts +1 -1
- package/src/prediction/predict.ts +15 -40
- package/src/prediction/predictCOSY.ts +3 -19
- package/src/prediction/predictCarbon.ts +19 -33
- package/src/prediction/predictHMBC.ts +3 -13
- package/src/prediction/predictHSQC.ts +3 -13
- package/src/prediction/predictProton.ts +11 -19
- package/src/prediction/predictSpectra.ts +14 -6
- package/src/prediction/utils/predict2D.ts +13 -29
- package/src/prediction/utils/queryByHOSE.ts +31 -30
- package/src/ranges/rangesToACS.ts +1 -0
- package/src/xyz/xyzAutoSignalsPicking.ts +2 -2
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"FiltersManager.js","sourceRoot":"","sources":["../../src/datum/FiltersManager.ts"],"names":[],"mappings":";;;AAAA,uCAAkC;AAIlC,0DAAuD;AACvD,0DAAuD;AAEvD,uCAAoC;AAEpC,oEAAiE;AACjE,4DAAyD;AACzD,8DAA2D;AAE3D,4DAAyD;AAQzD,SAAS,iBAAiB,CAAC,KAAwB;IACjD,KAAK,CAAC,IAAI;QACR,KAAK,CAAC,IAAI,CAAC,SAAS,KAAK,CAAC;YACxB,CAAC,CAAC,IAAA,yBAAW,EAAC,KAAK,CAAC,YAAyB,CAAC;YAC9C,CAAC,CAAC,IAAA,yBAAW,EAAC,KAAK,CAAC,YAAyB,CAAC,CAAC;IAEnD,MAAM,EAAE,YAAY,EAAE,GAAG,KAAK,CAAC;IAC/B,IAAI,YAAY,EAAE;QAChB,KAAK,CAAC,IAAI,GAAG,EAAE,GAAG,YAAY,EAAE,CAAC;KAClC;AACH,CAAC;AACD,wEAAwE;AACxE,SAAS,UAAU,CAAC,KAAwB;IAC1C,IAAI,KAAK,CAAC,IAAI,CAAC,SAAS,KAAK,CAAC,EAAE;QAC9B,IAAA,yBAAW,EAAC,KAAgB,CAAC,CAAC;QAC9B,IAAA,2BAAY,EAAC,KAAgB,CAAC,CAAC;QAC/B,IAAA,iCAAe,EAAC,KAAgB,CAAC,CAAC;KACnC;SAAM,IAAI,KAAK,CAAC,IAAI,CAAC,SAAS,KAAK,CAAC,EAAE;QACrC,IAAA,yBAAW,EAAC,KAAgB,CAAC,CAAC;KAC/B;AACH,CAAC;AAaD;;GAEG;AACH,SAAgB,WAAW,CACzB,KAAwB,EACxB,UAAwB,EAAE,EAC1B,UAA8B,EAAE;IAEhC,MAAM,EAAE,YAAY,GAAG,KAAK,EAAE,WAAW,EAAE,GAAG,OAAO,CAAC;IACtD,IAAI,SAAS,GAAG,KAAK,CAAC;IACtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,MAAM,YAAY,GAAG;YACnB,IAAI,EAAE,MAAM,CAAC,IAAI;YACjB,KAAK,EAAE,iBAAO,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC,IAAI;YAChC,KAAK,EAAE,MAAM,CAAC,KAAK;SACpB,CAAC;QACF,MAAM,cAAc,GAAG,eAAe,CAAC,KAAK,EAAE,MAAM,CAAC,IAAI,CAAC,CAAC;QAC3D,MAAM,aAAa,GACjB,eAAe,IAAI,MAAM,CAAC,CAAC,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC,CAAC,IAAI,CAAC;QAC1D,IAAI,cAAc,EAAE;YAClB,MAAM,YAAY,GAAG,iBAAO,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC,MAAM,CAC9C,cAAc,CAAC,KAAK,EACpB,YAAY,CAAC,KAAK,CACnB,CAAC;YACF,IAAI,YAAY,CAAC,IAAI,EAAE;gBACrB,IAAI,CAAC,SAAS,EAAE;oBACd,SAAS,GAAG,IAAI,CAAC;iBAClB;gBACD,IAAI,YAAY,CAAC,MAAM,IAAI,IAAI,IAAI,YAAY,CAAC,MAAM,KAAK,SAAS,EAAE;oBACpE,aAAa,CAAC,KAAK,EAAE,cAAc,CAAC,EAAE,EAAE,YAAY,CAAC,MAAM,CAAC,CAAC;iBAC9D;aACF;iBAAM;gBACL,SAAS,CAAC,KAAK,EAAE,YAAY,EAAE,EAAE,aAAa,EAAE,WAAW,EAAE,CAAC,CAAC;aAChE;SACF;aAAM;YACL,SAAS,CAAC,KAAK,EAAE,YAAY,EAAE,EAAE,aAAa,EAAE,WAAW,EAAE,CAAC,CAAC;SAChE;KACF;IACD,IAAI,YAAY,EAAE;QAChB,cAAc,CAAC,KAAK,CAAC,CAAC;KACvB;SAAM,IAAI,SAAS,EAAE;QACpB,IAAI,OAAO,CAAC,MAAM,KAAK,CAAC,IAAI,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,EAAE;YAChE,iBAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,KAAK,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;SACzD;aAAM;YACL,cAAc,CAAC,KAAK,CAAC,CAAC;SACvB;KACF;SAAM;QACL,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;YAC5B,iBAAO,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC,KAAK,CAAC,KAAK,EAAE,MAAM,CAAC,KAAK,CAAC,CAAC;SACjD;KACF;IACD,UAAU,CAAC,KAAK,CAAC,CAAC;AACpB,CAAC;AAjDD,kCAiDC;AAED,SAAS,YAAY,CAAC,KAAwB,EAAE,EAAU;IACxD,MAAM,KAAK,GAAG,KAAK,CAAC,OAAO,CAAC,SAAS,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,KAAK,EAAE,CAAC,CAAC;IAC5D,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,KAAK,KAAK,GAAG,CAAC,EAAE;QACtC,OAAO,IAAI,CAAC;KACb;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAgB,eAAe,CAAC,KAAwB,EAAE,UAAkB;IAC1E,OAAO,KAAK,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,KAAK,UAAU,CAAC,CAAC;AAC1D,CAAC;AAFD,0CAEC;AAED,SAAgB,cAAc,CAAC,KAAwB,EAAE,OAAkB;IACzE,MAAM,QAAQ,GAAG,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC;IAC1C,YAAY,CAAC,KAAK,EAAE,IAAI,EAAE,IAAI,EAAE,QAAQ,CAAC,CAAC;AAC5C,CAAC;AAHD,wCAGC;AAED,eAAe;AACf,SAAgB,YAAY,CAC1B,KAAwB,EACxB,EAAiB,EACjB,OAAuB,EACvB,OAAkB;IAElB,KAAK,CAAC,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;IACvC,IAAI,EAAE,EAAE;QACN,KAAK,CAAC,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;YAC3C,OAAO,EAAE,GAAG,MAAM,EAAE,IAAI,EAAE,MAAM,CAAC,EAAE,KAAK,EAAE,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,MAAM,CAAC,IAAI,EAAE,CAAC;QACvE,CAAC,CAAC,CAAC;KACJ;IAED,iBAAiB,CAAC,KAAK,CAAC,CAAC;IAEzB,MAAM,QAAQ,GAAG,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC;IAE1C,KAAK,IAAI,WAAW,GAAG,CAAC,EAAE,WAAW,GAAG,QAAQ,CAAC,MAAM,EAAE,WAAW,EAAE,EAAE;QACtE,MAAM,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC,CAAC;QAC1C,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC,GAAG;YAC3B,GAAG,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC;SAC9B,CAAC;QAEF,IAAI,MAAM,CAAC,IAAI,EAAE;YACf,IAAI;gBACF,iBAAO,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC,KAAK,CAAC,KAAK,EAAE,MAAM,CAAC,KAAK,CAAC,CAAC;aACjD;YAAC,OAAO,KAAU,EAAE;gBACnB,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC,GAAG;oBAC3B,GAAG,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC;oBAC7B,KAAK,EAAE,KAAK,CAAC,OAAO;iBACrB,CAAC;aACH;SACF;KACF;
|
|
1
|
+
{"version":3,"file":"FiltersManager.js","sourceRoot":"","sources":["../../src/datum/FiltersManager.ts"],"names":[],"mappings":";;;AAAA,uCAAkC;AAIlC,0DAAuD;AACvD,0DAAuD;AAEvD,uCAAoC;AAEpC,oEAAiE;AACjE,4DAAyD;AACzD,8DAA2D;AAE3D,4DAAyD;AAQzD,SAAS,iBAAiB,CAAC,KAAwB;IACjD,KAAK,CAAC,IAAI;QACR,KAAK,CAAC,IAAI,CAAC,SAAS,KAAK,CAAC;YACxB,CAAC,CAAC,IAAA,yBAAW,EAAC,KAAK,CAAC,YAAyB,CAAC;YAC9C,CAAC,CAAC,IAAA,yBAAW,EAAC,KAAK,CAAC,YAAyB,CAAC,CAAC;IAEnD,MAAM,EAAE,YAAY,EAAE,GAAG,KAAK,CAAC;IAC/B,IAAI,YAAY,EAAE;QAChB,KAAK,CAAC,IAAI,GAAG,EAAE,GAAG,YAAY,EAAE,CAAC;KAClC;AACH,CAAC;AACD,wEAAwE;AACxE,SAAS,UAAU,CAAC,KAAwB;IAC1C,IAAI,KAAK,CAAC,IAAI,CAAC,SAAS,KAAK,CAAC,EAAE;QAC9B,IAAA,yBAAW,EAAC,KAAgB,CAAC,CAAC;QAC9B,IAAA,2BAAY,EAAC,KAAgB,CAAC,CAAC;QAC/B,IAAA,iCAAe,EAAC,KAAgB,CAAC,CAAC;KACnC;SAAM,IAAI,KAAK,CAAC,IAAI,CAAC,SAAS,KAAK,CAAC,EAAE;QACrC,IAAA,yBAAW,EAAC,KAAgB,CAAC,CAAC;KAC/B;AACH,CAAC;AAaD;;GAEG;AACH,SAAgB,WAAW,CACzB,KAAwB,EACxB,UAAwB,EAAE,EAC1B,UAA8B,EAAE;IAEhC,MAAM,EAAE,YAAY,GAAG,KAAK,EAAE,WAAW,EAAE,GAAG,OAAO,CAAC;IACtD,IAAI,SAAS,GAAG,KAAK,CAAC;IACtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,MAAM,YAAY,GAAG;YACnB,IAAI,EAAE,MAAM,CAAC,IAAI;YACjB,KAAK,EAAE,iBAAO,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC,IAAI;YAChC,KAAK,EAAE,MAAM,CAAC,KAAK;SACpB,CAAC;QACF,MAAM,cAAc,GAAG,eAAe,CAAC,KAAK,EAAE,MAAM,CAAC,IAAI,CAAC,CAAC;QAC3D,MAAM,aAAa,GACjB,eAAe,IAAI,MAAM,CAAC,CAAC,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC,CAAC,IAAI,CAAC;QAC1D,IAAI,cAAc,EAAE;YAClB,MAAM,YAAY,GAAG,iBAAO,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC,MAAM,CAC9C,cAAc,CAAC,KAAK,EACpB,YAAY,CAAC,KAAK,CACnB,CAAC;YACF,IAAI,YAAY,CAAC,IAAI,EAAE;gBACrB,IAAI,CAAC,SAAS,EAAE;oBACd,SAAS,GAAG,IAAI,CAAC;iBAClB;gBACD,IAAI,YAAY,CAAC,MAAM,IAAI,IAAI,IAAI,YAAY,CAAC,MAAM,KAAK,SAAS,EAAE;oBACpE,aAAa,CAAC,KAAK,EAAE,cAAc,CAAC,EAAE,EAAE,YAAY,CAAC,MAAM,CAAC,CAAC;iBAC9D;aACF;iBAAM;gBACL,SAAS,CAAC,KAAK,EAAE,YAAY,EAAE,EAAE,aAAa,EAAE,WAAW,EAAE,CAAC,CAAC;aAChE;SACF;aAAM;YACL,SAAS,CAAC,KAAK,EAAE,YAAY,EAAE,EAAE,aAAa,EAAE,WAAW,EAAE,CAAC,CAAC;SAChE;KACF;IACD,IAAI,YAAY,EAAE;QAChB,cAAc,CAAC,KAAK,CAAC,CAAC;KACvB;SAAM,IAAI,SAAS,EAAE;QACpB,IAAI,OAAO,CAAC,MAAM,KAAK,CAAC,IAAI,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,EAAE;YAChE,iBAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,KAAK,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;SACzD;aAAM;YACL,cAAc,CAAC,KAAK,CAAC,CAAC;SACvB;KACF;SAAM;QACL,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;YAC5B,iBAAO,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC,KAAK,CAAC,KAAK,EAAE,MAAM,CAAC,KAAK,CAAC,CAAC;SACjD;KACF;IACD,UAAU,CAAC,KAAK,CAAC,CAAC;AACpB,CAAC;AAjDD,kCAiDC;AAED,SAAS,YAAY,CAAC,KAAwB,EAAE,EAAU;IACxD,MAAM,KAAK,GAAG,KAAK,CAAC,OAAO,CAAC,SAAS,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,KAAK,EAAE,CAAC,CAAC;IAC5D,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,KAAK,KAAK,GAAG,CAAC,EAAE;QACtC,OAAO,IAAI,CAAC;KACb;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAgB,eAAe,CAAC,KAAwB,EAAE,UAAkB;IAC1E,OAAO,KAAK,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,KAAK,UAAU,CAAC,CAAC;AAC1D,CAAC;AAFD,0CAEC;AAED,SAAgB,cAAc,CAAC,KAAwB,EAAE,OAAkB;IACzE,MAAM,QAAQ,GAAG,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC;IAC1C,YAAY,CAAC,KAAK,EAAE,IAAI,EAAE,IAAI,EAAE,QAAQ,CAAC,CAAC;AAC5C,CAAC;AAHD,wCAGC;AAED,eAAe;AACf,SAAgB,YAAY,CAC1B,KAAwB,EACxB,EAAiB,EACjB,OAAuB,EACvB,OAAkB;IAElB,KAAK,CAAC,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;IACvC,IAAI,EAAE,EAAE;QACN,KAAK,CAAC,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;YAC3C,OAAO,EAAE,GAAG,MAAM,EAAE,IAAI,EAAE,MAAM,CAAC,EAAE,KAAK,EAAE,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,MAAM,CAAC,IAAI,EAAE,CAAC;QACvE,CAAC,CAAC,CAAC;KACJ;IAED,iBAAiB,CAAC,KAAK,CAAC,CAAC;IAEzB,MAAM,QAAQ,GAAG,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC;IAE1C,KAAK,IAAI,WAAW,GAAG,CAAC,EAAE,WAAW,GAAG,QAAQ,CAAC,MAAM,EAAE,WAAW,EAAE,EAAE;QACtE,MAAM,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC,CAAC;QAC1C,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC,GAAG;YAC3B,GAAG,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC;SAC9B,CAAC;QAEF,IAAI,MAAM,CAAC,IAAI,EAAE;YACf,IAAI;gBACF,iBAAO,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC,KAAK,CAAC,KAAK,EAAE,MAAM,CAAC,KAAK,CAAC,CAAC;aACjD;YAAC,OAAO,KAAU,EAAE;gBACnB,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC,GAAG;oBAC3B,GAAG,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC;oBAC7B,KAAK,EAAE,KAAK,CAAC,OAAO;iBACrB,CAAC;aACH;SACF;KACF;IACD,UAAU,CAAC,KAAK,CAAC,CAAC;AACpB,CAAC;AAnCD,oCAmCC;AAED,SAAgB,YAAY,CAAC,KAAwB,EAAE,EAAW;IAChE,uFAAuF;IACvF,KAAK,CAAC,OAAO,GAAG,KAAK,CAAC,OAAO;SAC1B,KAAK,CAAC,CAAC,CAAC;SACR,MAAM,CAAC,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,MAAM,CAAC,EAAE,KAAK,EAAE,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC,CAAC;IAEvE,iBAAiB,CAAC,KAAK,CAAC,CAAC;IAEzB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC7C,KAAK,CAAC,OAAO,CAAC,CAAC,CAAC,GAAG;YACjB,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC,CAAC;SACpB,CAAC;QAEF,IAAI,KAAK,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,IAAI,EAAE;YACzB,MAAM,EAAE,IAAI,EAAE,KAAK,EAAE,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC;YACzC,IAAI;gBACF,iBAAO,CAAC,IAAI,CAAC,CAAC,KAAK,CAAC,KAAK,EAAE,KAAK,CAAC,CAAC;aACnC;YAAC,OAAO,KAAU,EAAE;gBACnB,KAAK,CAAC,OAAO,CAAC,CAAC,CAAC,GAAG;oBACjB,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC,CAAC;oBACnB,KAAK,EAAE,KAAK,CAAC,OAAO;iBACrB,CAAC;aACH;SACF;KACF;IACD,UAAU,CAAC,KAAK,CAAC,CAAC;AACpB,CAAC;AA1BD,oCA0BC;AAMD,SAAgB,SAAS,CACvB,KAAwB,EACxB,aAA2B,EAC3B,UAA4B,EAAE;IAE9B,MAAM,EAAE,WAAW,EAAE,aAAa,GAAG,IAAI,EAAE,GAAG,OAAO,CAAC;IACtD,MAAM,EAAE,GAAG,IAAA,SAAE,GAAE,CAAC;IAEhB,MAAM,MAAM,GAAG;QACb,GAAG,aAAa;QAChB,EAAE;QACF,IAAI,EAAE,IAAI;QACV,aAAa;KACd,CAAC;IAEF,IAAI,OAAO,WAAW,KAAK,QAAQ,IAAI,WAAW,KAAK,CAAC,CAAC,EAAE;QACzD,KAAK,CAAC,OAAO,GAAG;YACd,GAAG,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC,CAAC,EAAE,WAAW,GAAG,CAAC,CAAC;YAC1C,MAAM;YACN,GAAG,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC;SACxC,CAAC;KACH;SAAM;QACL,KAAK,CAAC,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KAC5B;AACH,CAAC;AAxBD,8BAwBC;AAED,SAAS,aAAa,CAAC,KAAwB,EAAE,QAAgB,EAAE,KAAU;IAC3E,0CAA0C;IAC1C,MAAM,KAAK,GAAG,KAAK,CAAC,OAAO,CAAC,SAAS,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,EAAE,KAAK,QAAQ,CAAC,CAAC;IAChE,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC,GAAG;QACrB,GAAG,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC;QACvB,KAAK;KACN,CAAC;AACJ,CAAC"}
|
|
@@ -11,7 +11,7 @@ exports.id = 'baselineCorrection';
|
|
|
11
11
|
exports.name = 'Baseline correction';
|
|
12
12
|
exports.DOMAIN_UPDATE_RULES = {
|
|
13
13
|
updateXDomain: false,
|
|
14
|
-
updateYDomain:
|
|
14
|
+
updateYDomain: false,
|
|
15
15
|
};
|
|
16
16
|
function apply(datum1D, options) {
|
|
17
17
|
if (!isApplicable(datum1D)) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"baselineCorrection.js","sourceRoot":"","sources":["../../../../src/datum/data1d/filter1d/baselineCorrection.ts"],"names":[],"mappings":";;;;;;AAAA,0DAA+B;AAC/B,0GAAmE;AACnE,iEAAwD;AAK3C,QAAA,EAAE,GAAG,oBAAoB,CAAC;AAC1B,QAAA,IAAI,GAAG,qBAAqB,CAAC;AAC7B,QAAA,mBAAmB,GAAsC;IACpE,aAAa,EAAE,KAAK;IACpB,aAAa,EAAE,
|
|
1
|
+
{"version":3,"file":"baselineCorrection.js","sourceRoot":"","sources":["../../../../src/datum/data1d/filter1d/baselineCorrection.ts"],"names":[],"mappings":";;;;;;AAAA,0DAA+B;AAC/B,0GAAmE;AACnE,iEAAwD;AAK3C,QAAA,EAAE,GAAG,oBAAoB,CAAC;AAC1B,QAAA,IAAI,GAAG,qBAAqB,CAAC;AAC7B,QAAA,mBAAmB,GAAsC;IACpE,aAAa,EAAE,KAAK;IACpB,aAAa,EAAE,KAAK;CACrB,CAAC;AAyBF,SAAgB,KAAK,CAAC,OAAgB,EAAE,OAAkC;IACxE,IAAI,CAAC,YAAY,CAAC,OAAO,CAAC,EAAE;QAC1B,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IACD,MAAM,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IAC9B,MAAM,EAAE,CAAC,EAAE,EAAE,EAAE,GAAG,OAAO,CAAC,IAAI,CAAC;IAE/B,IAAI,SAAS,CAAC;IACd,QAAQ,SAAS,EAAE;QACjB,KAAK,QAAQ;YACX,SAAS,GAAG,IAAA,mBAAM,EAAC,CAAC,EAAE,EAAE,EAAE,OAAO,CAAC,CAAC,SAAS,CAAC;YAC7C,MAAM;QACR,KAAK,YAAY;YACf;gBACE,MAAM,EAAE,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;gBAClC,MAAM,OAAO,GAAG,IAAA,uCAAe,EAC7B,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,EAAE,EACZ,EAAE,cAAc,EAAE,IAAI,EAAE,KAAK,EAAE,CAChC,CAAC;gBACF,MAAM,MAAM,GAAG,IAAA,2CAAkB,EAAC,OAAO,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC,EAAE;oBACtD,iBAAiB,EAAE,MAAM;iBAC1B,CAAC,CAAC;gBACH,MAAM,EAAE,UAAU,EAAE,GAAG,MAAM,CAAC;gBAC9B,SAAS,GAAG,IAAI,YAAY,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;gBACvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;oBAClC,SAAS,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,GAAG,UAAU,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;iBACjD;aACF;YAED,MAAM;QACR;YACE,4EAA4E;YAC5E,MAAM,IAAI,KAAK,CAAC,0CAA0C,SAAS,EAAE,CAAC,CAAC;KAC1E;IAED,MAAM,CAAC,MAAM,CAAC,OAAO,CAAC,IAAI,EAAE,EAAE,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;AACjD,CAAC;AApCD,sBAoCC;AAED,SAAgB,YAAY,CAAC,OAAgB;IAC3C,IAAI,CAAC,OAAO,CAAC,IAAI,CAAC,KAAK;QAAE,OAAO,IAAI,CAAC;IACrC,OAAO,KAAK,CAAC;AACf,CAAC;AAHD,oCAGC;AAED,SAAgB,MAAM,CACpB,aAAwC,EACxC,QAAmC;IAEnC,OAAO;QACL,IAAI,EAAE,IAAI;QACV,MAAM,EAAE,QAAQ;KACjB,CAAC;AACJ,CAAC;AARD,wBAQC"}
|
|
@@ -37,27 +37,17 @@ async function predict(molecule, options = {}) {
|
|
|
37
37
|
hmbc: {},
|
|
38
38
|
cosy: {},
|
|
39
39
|
}, } = options;
|
|
40
|
-
const
|
|
41
|
-
maxSphereSize: predictOptions?.C?.maxSphereSize,
|
|
42
|
-
});
|
|
43
|
-
const { diaIDs = [], moleculeWithHydrogens, hoses, molfileWithH, distanceMatrix, } = hoseCodesAndInfo;
|
|
44
|
-
const groupedDiaIDs = (0, openchemlib_utils_1.groupDiastereotopicAtomIDs)(diaIDs, moleculeWithHydrogens);
|
|
40
|
+
const topicMolecule = new openchemlib_utils_1.TopicMolecule(molecule);
|
|
45
41
|
const protonPrediction = (0, shouldPredict_1.shouldPredict)('H', predictOptions)
|
|
46
|
-
? await (0, predictProton_1.predictProton)(
|
|
42
|
+
? await (0, predictProton_1.predictProton)(topicMolecule, {
|
|
47
43
|
...predictOptions?.H,
|
|
48
|
-
diaIDs,
|
|
49
|
-
distanceMatrix,
|
|
50
44
|
})
|
|
51
45
|
: undefined;
|
|
52
46
|
const carbonPrediction = (0, shouldPredict_1.shouldPredict)('C', predictOptions)
|
|
53
|
-
? await (0, predictCarbon_1.predictCarbon)(
|
|
54
|
-
...predictOptions?.C,
|
|
55
|
-
molfile: molfileWithH,
|
|
56
|
-
groupedDiaIDs,
|
|
57
|
-
hoses,
|
|
58
|
-
})
|
|
47
|
+
? await (0, predictCarbon_1.predictCarbon)(topicMolecule, predictOptions?.C)
|
|
59
48
|
: undefined;
|
|
60
49
|
const spectra = {};
|
|
50
|
+
const diaIDs = topicMolecule.diaIDs;
|
|
61
51
|
const predictions = {};
|
|
62
52
|
if (check1DPrediction(protonPrediction, diaIDs)) {
|
|
63
53
|
predictions.H = protonPrediction;
|
|
@@ -69,20 +59,14 @@ async function predict(molecule, options = {}) {
|
|
|
69
59
|
if ('C' in predictOptions)
|
|
70
60
|
spectra.carbon = carbonPrediction;
|
|
71
61
|
}
|
|
72
|
-
const optionsTwoD = {
|
|
73
|
-
predictions,
|
|
74
|
-
joinDistance,
|
|
75
|
-
distanceMatrix,
|
|
76
|
-
groupedDiaIDs,
|
|
77
|
-
diaIDs,
|
|
78
|
-
};
|
|
79
62
|
for (const key in predictOptions) {
|
|
80
63
|
if (key === 'H' || key === 'C')
|
|
81
64
|
continue;
|
|
82
65
|
const { predictor, required, message } = toPredict[key];
|
|
83
66
|
if (required.every((key) => key in predictions)) {
|
|
84
|
-
spectra[key] = await predictor(
|
|
85
|
-
|
|
67
|
+
spectra[key] = await predictor(topicMolecule, {
|
|
68
|
+
predictions,
|
|
69
|
+
joinDistance,
|
|
86
70
|
...predictOptions[key],
|
|
87
71
|
});
|
|
88
72
|
}
|
|
@@ -91,8 +75,13 @@ async function predict(molecule, options = {}) {
|
|
|
91
75
|
}
|
|
92
76
|
}
|
|
93
77
|
return {
|
|
94
|
-
|
|
95
|
-
|
|
78
|
+
diaIDs: topicMolecule.diaIDs,
|
|
79
|
+
hoses: topicMolecule.hoseCodes,
|
|
80
|
+
distanceMatrix: topicMolecule.distanceMatrix,
|
|
81
|
+
moleculeWithHydrogens: topicMolecule.moleculeWithH,
|
|
82
|
+
groupedDiaIDs: topicMolecule.getGroupedDiastereotopicAtomIDs(),
|
|
83
|
+
molfile: topicMolecule.toMolfile(),
|
|
84
|
+
molfileWithH: topicMolecule.toMolfileWithH(),
|
|
96
85
|
spectra,
|
|
97
86
|
};
|
|
98
87
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predict.js","sourceRoot":"","sources":["../../src/prediction/predict.ts"],"names":[],"mappings":";;;AAEA,
|
|
1
|
+
{"version":3,"file":"predict.js","sourceRoot":"","sources":["../../src/prediction/predict.ts"],"names":[],"mappings":";;;AAEA,yDAAkD;AAIlD,+CAAgE;AAChE,mDAAsE;AACtE,+CAAgE;AAChE,+CAAgE;AAChE,mDAAsE;AACtE,yDAAsD;AA4BtD,MAAM,SAAS,GAAc;IAC3B,IAAI,EAAE;QACJ,SAAS,EAAE,yBAAW;QACtB,QAAQ,EAAE,CAAC,GAAG,CAAC;QACf,OAAO,EAAE,8DAA8D;KACxE;IACD,IAAI,EAAE;QACJ,SAAS,EAAE,yBAAW;QACtB,QAAQ,EAAE,CAAC,GAAG,EAAE,GAAG,CAAC;QACpB,OAAO,EACL,8EAA8E;KACjF;IACD,IAAI,EAAE;QACJ,SAAS,EAAE,yBAAW;QACtB,QAAQ,EAAE,CAAC,GAAG,EAAE,GAAG,CAAC;QACpB,OAAO,EACL,8EAA8E;KACjF;CACF,CAAC;AAoCF;;;GAGG;AACI,KAAK,UAAU,OAAO,CAC3B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,MAAM,EACJ,MAAM,EACN,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG;QACf,CAAC,EAAE,EAAE;QACL,CAAC,EAAE,EAAE;QACL,IAAI,EAAE,EAAE;QACR,IAAI,EAAE,EAAE;QACR,IAAI,EAAE,EAAE;KACwB,GACnC,GAAG,OAAO,CAAC;IAEZ,MAAM,aAAa,GAAG,IAAI,iCAAa,CAAC,QAAQ,CAAC,CAAC;IAElD,MAAM,gBAAgB,GAAG,IAAA,6BAAa,EAAC,GAAG,EAAE,cAAc,CAAC;QACzD,CAAC,CAAC,MAAM,IAAA,6BAAa,EAAC,aAAa,EAAE;YACjC,GAAG,cAAc,EAAE,CAAC;SACrB,CAAC;QACJ,CAAC,CAAC,SAAS,CAAC;IAEd,MAAM,gBAAgB,GAAG,IAAA,6BAAa,EAAC,GAAG,EAAE,cAAc,CAAC;QACzD,CAAC,CAAC,MAAM,IAAA,6BAAa,EAAC,aAAa,EAAE,cAAc,EAAE,CAAC,CAAC;QACvD,CAAC,CAAC,SAAS,CAAC;IAEd,MAAM,OAAO,GAAQ,EAAE,CAAC;IACxB,MAAM,MAAM,GAAG,aAAa,CAAC,MAAM,CAAC;IACpC,MAAM,WAAW,GAAqC,EAAE,CAAC;IACzD,IAAI,iBAAiB,CAAC,gBAAgB,EAAE,MAAM,CAAC,EAAE;QAC/C,WAAW,CAAC,CAAC,GAAG,gBAAgB,CAAC;QACjC,IAAI,GAAG,IAAI,cAAc;YAAE,OAAO,CAAC,MAAM,GAAG,gBAAgB,CAAC;KAC9D;IACD,IAAI,iBAAiB,CAAC,gBAAgB,EAAE,MAAM,CAAC,EAAE;QAC/C,WAAW,CAAC,CAAC,GAAG,gBAAgB,CAAC;QACjC,IAAI,GAAG,IAAI,cAAc;YAAE,OAAO,CAAC,MAAM,GAAG,gBAAgB,CAAC;KAC9D;IAED,KAAK,MAAM,GAAG,IAAI,cAAc,EAAE;QAChC,IAAI,GAAG,KAAK,GAAG,IAAI,GAAG,KAAK,GAAG;YAAE,SAAS;QACzC,MAAM,EAAE,SAAS,EAAE,QAAQ,EAAE,OAAO,EAAE,GAAG,SAAS,CAAC,GAAsB,CAAC,CAAC;QAC3E,IAAI,QAAQ,CAAC,KAAK,CAAC,CAAC,GAAG,EAAE,EAAE,CAAC,GAAG,IAAI,WAAW,CAAC,EAAE;YAC/C,OAAO,CAAC,GAAG,CAAC,GAAG,MAAM,SAAS,CAAC,aAAa,EAAE;gBAC5C,WAAW;gBACX,YAAY;gBACZ,GAAG,cAAc,CAAC,GAA0C,CAAC;aAC9D,CAAC,CAAC;SACJ;aAAM,IAAI,MAAM,EAAE;YACjB,MAAM,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;SACtB;KACF;IAED,OAAO;QACL,MAAM,EAAE,aAAa,CAAC,MAAM;QAC5B,KAAK,EAAE,aAAa,CAAC,SAAS;QAC9B,cAAc,EAAE,aAAa,CAAC,cAAc;QAC5C,qBAAqB,EAAE,aAAa,CAAC,aAAa;QAClD,aAAa,EAAE,aAAa,CAAC,+BAA+B,EAAE;QAC9D,OAAO,EAAE,aAAa,CAAC,SAAS,EAAE;QAClC,YAAY,EAAE,aAAa,CAAC,cAAc,EAAE;QAC5C,OAAO;KACR,CAAC;AACJ,CAAC;AAhED,0BAgEC;AAED,SAAS,iBAAiB,CACxB,UAA6B,EAC7B,SAAmB,EAAE;IAErB,IAAI,CAAC,UAAU;QAAE,OAAO,KAAK,CAAC;IAC9B,IAAI,UAAU,CAAC,MAAM,CAAC,MAAM,KAAK,CAAC;QAAE,OAAO,KAAK,CAAC;IACjD,MAAM,EAAE,OAAO,EAAE,GAAG,UAAU,CAAC;IAC/B,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,MAAM,SAAS,GAAG,MAAM,CAAC,MAAM,EAAE,KAAK,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC,CAAC;QAC1E,IAAI,CAAC,SAAS;YAAE,OAAO,KAAK,CAAC;KAC9B;IACD,OAAO,IAAI,CAAC;AACd,CAAC"}
|
|
@@ -1,7 +1,5 @@
|
|
|
1
|
-
import
|
|
2
|
-
import { GroupDiastereotopicAtomIDs } from './GroupDiastereotopicAtomIDs';
|
|
1
|
+
import { TopicMolecule } from 'openchemlib-utils';
|
|
3
2
|
import type { PredictionBase1D } from './PredictionBase1D';
|
|
4
|
-
import { PredictProtonOptions } from './predictProton';
|
|
5
3
|
export interface PredictCOSYOptions {
|
|
6
4
|
/**
|
|
7
5
|
* maximum number of bonds to take into account.
|
|
@@ -13,13 +11,6 @@ export interface PredictCOSYOptions {
|
|
|
13
11
|
* @default 2
|
|
14
12
|
*/
|
|
15
13
|
minLength?: number;
|
|
16
|
-
/**
|
|
17
|
-
* mono dimensional signal to generate the bidimenionals cross peaks.
|
|
18
|
-
* The object should has properties with name equal to "H" and "C".
|
|
19
|
-
*/
|
|
20
|
-
predictOptions?: {
|
|
21
|
-
H?: PredictProtonOptions;
|
|
22
|
-
};
|
|
23
14
|
/**
|
|
24
15
|
* signals with euclidean distance in ppm less than this it will
|
|
25
16
|
* joined into a zone.
|
|
@@ -43,18 +34,9 @@ export interface PredictCOSYOptions {
|
|
|
43
34
|
* @default true
|
|
44
35
|
*/
|
|
45
36
|
includeDiagonal?: boolean;
|
|
46
|
-
/**
|
|
47
|
-
* diastereotopic atom ids of the molecule.
|
|
48
|
-
*/
|
|
49
|
-
diaIDs: string[];
|
|
50
|
-
/**
|
|
51
|
-
* grouped diastereotopic atom ids of the molecule.
|
|
52
|
-
*/
|
|
53
|
-
groupedDiaIDs: GroupDiastereotopicAtomIDs[];
|
|
54
|
-
distanceMatrix: number[][];
|
|
55
37
|
}
|
|
56
38
|
/**
|
|
57
39
|
* Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
|
|
58
40
|
* @returns {Promise<object>} - object with molfile, diaIDs, 2D signals joined signals and zones.
|
|
59
41
|
*/
|
|
60
|
-
export declare function predictCOSY(
|
|
42
|
+
export declare function predictCOSY(topicMolecule: TopicMolecule, options: PredictCOSYOptions): Promise<import("./PredictionBase2D").PredictionBase2D>;
|
|
@@ -6,9 +6,9 @@ const predict2D_1 = require("./utils/predict2D");
|
|
|
6
6
|
* Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
|
|
7
7
|
* @returns {Promise<object>} - object with molfile, diaIDs, 2D signals joined signals and zones.
|
|
8
8
|
*/
|
|
9
|
-
async function predictCOSY(
|
|
9
|
+
async function predictCOSY(topicMolecule, options) {
|
|
10
10
|
const { minLength = 2, maxLength = 3, joinDistance = { H: 0.05, C: 0.5 }, includeDiagonal = true, } = options;
|
|
11
|
-
return (0, predict2D_1.predict2D)(
|
|
11
|
+
return (0, predict2D_1.predict2D)(topicMolecule, {
|
|
12
12
|
...options,
|
|
13
13
|
from: 'H',
|
|
14
14
|
to: 'H',
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictCOSY.js","sourceRoot":"","sources":["../../src/prediction/predictCOSY.ts"],"names":[],"mappings":";;;
|
|
1
|
+
{"version":3,"file":"predictCOSY.js","sourceRoot":"","sources":["../../src/prediction/predictCOSY.ts"],"names":[],"mappings":";;;AAGA,iDAA8C;AAkC9C;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAC/B,aAA4B,EAC5B,OAA2B;IAE3B,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,eAAe,GAAG,IAAI,GACvB,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,aAAa,EAAE;QAC9B,GAAG,OAAO;QACV,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,YAAY;QACZ,eAAe;KAChB,CAAC,CAAC;AACL,CAAC;AApBD,kCAoBC"}
|
|
@@ -1,6 +1,6 @@
|
|
|
1
|
+
import { TopicMolecule } from 'openchemlib-utils';
|
|
1
2
|
import { PredictionBase1D } from './PredictionBase1D';
|
|
2
3
|
import type { DataBaseStructure } from './dataStructure';
|
|
3
|
-
import { GroupedDiaID } from 'openchemlib-utils';
|
|
4
4
|
export interface PredictCarbonOptions {
|
|
5
5
|
/**
|
|
6
6
|
* custom database, each entry in the levels should has
|
|
@@ -17,23 +17,10 @@ export interface PredictCarbonOptions {
|
|
|
17
17
|
* @default 'maximum level in the database'
|
|
18
18
|
*/
|
|
19
19
|
maxSphereSize?: number;
|
|
20
|
-
/**
|
|
21
|
-
* diastereotopic atom ids.
|
|
22
|
-
*/
|
|
23
|
-
groupedDiaIDs: GroupedDiaID[];
|
|
24
|
-
/**
|
|
25
|
-
* hoses code of the molecule.
|
|
26
|
-
*/
|
|
27
|
-
hoses: Array<any[] | undefined>;
|
|
28
|
-
/**
|
|
29
|
-
* molfile of the molecule, it could be used if there is not a database provided.
|
|
30
|
-
* so the prediction will be fetched to the web service (webserviceURL)
|
|
31
|
-
*/
|
|
32
|
-
molfile?: string;
|
|
33
20
|
}
|
|
34
21
|
export type PredictCarbon = typeof predictCarbon;
|
|
35
22
|
/**
|
|
36
23
|
* Make a query to a hose code based database to predict carbon chemical shift
|
|
37
24
|
* @returns {Promise<object>} - object with molfile, diaIDs, signals, joined signals by diaIDs and ranges.
|
|
38
25
|
*/
|
|
39
|
-
export declare function predictCarbon(
|
|
26
|
+
export declare function predictCarbon(topicMolecule: TopicMolecule, options?: PredictCarbonOptions): Promise<PredictionBase1D>;
|
|
@@ -5,8 +5,6 @@ const uuid_1 = require("@lukeed/uuid");
|
|
|
5
5
|
const setIDs_1 = require("../peaks/util/setIDs");
|
|
6
6
|
const signalsToRanges_1 = require("../signals/signalsToRanges");
|
|
7
7
|
const fetchPrediction_1 = require("./utils/fetchPrediction");
|
|
8
|
-
const getFilteredIDiaIDs_1 = require("./utils/getFilteredIDiaIDs");
|
|
9
|
-
const isMolfileNotEmpty_1 = require("./utils/isMolfileNotEmpty");
|
|
10
8
|
const queryByHOSE_1 = require("./utils/queryByHOSE");
|
|
11
9
|
function checkFromPrediction(signal) {
|
|
12
10
|
if (!signal.atoms)
|
|
@@ -20,12 +18,9 @@ function checkFromPrediction(signal) {
|
|
|
20
18
|
* Make a query to a hose code based database to predict carbon chemical shift
|
|
21
19
|
* @returns {Promise<object>} - object with molfile, diaIDs, signals, joined signals by diaIDs and ranges.
|
|
22
20
|
*/
|
|
23
|
-
async function predictCarbon(options) {
|
|
24
|
-
const {
|
|
25
|
-
if (
|
|
26
|
-
return (0, fetchPrediction_1.fetchPrediction)(molfile, { webserviceURL });
|
|
27
|
-
}
|
|
28
|
-
else if (!(0, isMolfileNotEmpty_1.isMolfileNotEmpty)(molfile)) {
|
|
21
|
+
async function predictCarbon(topicMolecule, options = {}) {
|
|
22
|
+
const { database, webserviceURL = 'https://nmr-prediction.service.zakodium.com/v1/predict/carbon', } = options;
|
|
23
|
+
if (topicMolecule.molecule.getAllAtoms() === 0) {
|
|
29
24
|
return {
|
|
30
25
|
nucleus: '13C',
|
|
31
26
|
joinedSignals: [],
|
|
@@ -34,18 +29,21 @@ async function predictCarbon(options) {
|
|
|
34
29
|
};
|
|
35
30
|
}
|
|
36
31
|
if (!database) {
|
|
37
|
-
|
|
32
|
+
const molfile = topicMolecule.toMolfile();
|
|
33
|
+
return (0, fetchPrediction_1.fetchPrediction)(molfile, { webserviceURL });
|
|
38
34
|
}
|
|
39
35
|
const maxLevel = database.length - 1;
|
|
40
36
|
let { maxSphereSize = maxLevel } = options;
|
|
41
37
|
if (maxSphereSize > maxLevel)
|
|
42
38
|
maxSphereSize = maxLevel;
|
|
43
|
-
const
|
|
44
|
-
|
|
45
|
-
|
|
46
|
-
|
|
47
|
-
|
|
39
|
+
const hoseCodes = topicMolecule.hoseCodes;
|
|
40
|
+
const diaIDsWithInfo = topicMolecule.diaIDsAndInfo.map((entry, index) => ({
|
|
41
|
+
...entry,
|
|
42
|
+
hoses: hoseCodes[index],
|
|
43
|
+
}));
|
|
44
|
+
const predictions = (0, queryByHOSE_1.queryByHose)(diaIDsWithInfo, database, {
|
|
48
45
|
maxSphereSize,
|
|
46
|
+
atomLabel: 'C',
|
|
49
47
|
});
|
|
50
48
|
const signals = formatSignals(predictions);
|
|
51
49
|
const joinedSignals = joinSignalByDiaID(signals);
|
|
@@ -60,10 +58,10 @@ exports.predictCarbon = predictCarbon;
|
|
|
60
58
|
function formatSignals(predictions) {
|
|
61
59
|
const signals = [];
|
|
62
60
|
for (const prediction of predictions) {
|
|
63
|
-
const {
|
|
61
|
+
const { nbAtoms, atoms, delta, diaIDs, statistic } = prediction;
|
|
64
62
|
const signal = {
|
|
65
63
|
id: (0, uuid_1.v4)(),
|
|
66
|
-
delta: delta
|
|
64
|
+
delta: delta ?? NaN,
|
|
67
65
|
atoms,
|
|
68
66
|
diaIDs,
|
|
69
67
|
multiplicity: 's',
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;AAAA,
|
|
1
|
+
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;AAAA,uCAAkC;AAGlC,iDAA8C;AAE9C,gEAA6D;AAK7D,6DAA0D;AAC1D,qDAA8D;AA0B9D,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,aAA4B,EAC5B,UAAgC,EAAE;IAElC,MAAM,EACJ,QAAQ,EACR,aAAa,GAAG,+DAA+D,GAChF,GAAG,OAAO,CAAC;IAEZ,IAAI,aAAa,CAAC,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC,EAAE;QAC9C,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,OAAO,GAAG,aAAa,CAAC,SAAS,EAAE,CAAC;QAC1C,OAAO,IAAA,iCAAe,EAAC,OAAO,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACpD;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,SAAS,GAAG,aAAa,CAAC,SAAS,CAAC;IAC1C,MAAM,cAAc,GAAG,aAAa,CAAC,aAAa,CAAC,GAAG,CACpD,CAAC,KAAU,EAAE,KAAa,EAAE,EAAE,CAAC,CAAC;QAC9B,GAAG,KAAK;QACR,KAAK,EAAE,SAAS,CAAC,KAAK,CAAC;KACxB,CAAC,CACH,CAAC;IAEF,MAAM,WAAW,GAAG,IAAA,yBAAW,EAAC,cAAc,EAAE,QAAQ,EAAE;QACxD,aAAa;QACb,SAAS,EAAE,GAAG;KACf,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;AAlDD,sCAkDC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,MAAM,OAAO,GAAG,EAAE,CAAC;IACnB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,OAAO,EAAE,KAAK,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,EAAE,EAAE,IAAA,SAAE,GAAE;YACR,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"}
|
|
@@ -1,5 +1,4 @@
|
|
|
1
|
-
import
|
|
2
|
-
import { GroupDiastereotopicAtomIDs } from './GroupDiastereotopicAtomIDs';
|
|
1
|
+
import { TopicMolecule } from 'openchemlib-utils';
|
|
3
2
|
import { PredictionBase1D } from './PredictionBase1D';
|
|
4
3
|
/**
|
|
5
4
|
* Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
|
|
@@ -35,14 +34,5 @@ export interface PredictHMBCOptions {
|
|
|
35
34
|
H?: PredictionBase1D;
|
|
36
35
|
C?: PredictionBase1D;
|
|
37
36
|
};
|
|
38
|
-
/**
|
|
39
|
-
* diastereotopic atom ids of the molecule.
|
|
40
|
-
*/
|
|
41
|
-
diaIDs: string[];
|
|
42
|
-
/**
|
|
43
|
-
* grouped diastereotopic atom ids of the molecule.
|
|
44
|
-
*/
|
|
45
|
-
groupedDiaIDs: GroupDiastereotopicAtomIDs[];
|
|
46
|
-
distanceMatrix: number[][];
|
|
47
37
|
}
|
|
48
|
-
export declare function predictHMBC(
|
|
38
|
+
export declare function predictHMBC(topicMolecule: TopicMolecule, options: PredictHMBCOptions): Promise<import("./PredictionBase2D").PredictionBase2D>;
|
|
@@ -2,9 +2,9 @@
|
|
|
2
2
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
3
|
exports.predictHMBC = void 0;
|
|
4
4
|
const predict2D_1 = require("./utils/predict2D");
|
|
5
|
-
async function predictHMBC(
|
|
5
|
+
async function predictHMBC(topicMolecule, options) {
|
|
6
6
|
const { minLength = 2, maxLength = 3, joinDistance = { H: 0.05, C: 0.5 }, } = options;
|
|
7
|
-
return (0, predict2D_1.predict2D)(
|
|
7
|
+
return (0, predict2D_1.predict2D)(topicMolecule, {
|
|
8
8
|
...options,
|
|
9
9
|
from: 'H',
|
|
10
10
|
to: 'C',
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictHMBC.js","sourceRoot":"","sources":["../../src/prediction/predictHMBC.ts"],"names":[],"mappings":";;;
|
|
1
|
+
{"version":3,"file":"predictHMBC.js","sourceRoot":"","sources":["../../src/prediction/predictHMBC.ts"],"names":[],"mappings":";;;AAGA,iDAA8C;AAoCvC,KAAK,UAAU,WAAW,CAC/B,aAA4B,EAC5B,OAA2B;IAE3B,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,aAAa,EAAE;QAC9B,GAAG,OAAO;QACV,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,YAAY;KACb,CAAC,CAAC;AACL,CAAC;AAlBD,kCAkBC"}
|
|
@@ -1,5 +1,4 @@
|
|
|
1
|
-
import
|
|
2
|
-
import { GroupDiastereotopicAtomIDs } from './GroupDiastereotopicAtomIDs';
|
|
1
|
+
import { TopicMolecule } from 'openchemlib-utils';
|
|
3
2
|
import { PredictionBase1D } from './PredictionBase1D';
|
|
4
3
|
export interface PredictHSQCOptions {
|
|
5
4
|
/**
|
|
@@ -31,18 +30,9 @@ export interface PredictHSQCOptions {
|
|
|
31
30
|
H?: PredictionBase1D;
|
|
32
31
|
C?: PredictionBase1D;
|
|
33
32
|
};
|
|
34
|
-
/**
|
|
35
|
-
* diastereotopic atom ids of the molecule.
|
|
36
|
-
*/
|
|
37
|
-
diaIDs: string[];
|
|
38
|
-
/**
|
|
39
|
-
* grouped diastereotopic atom ids of the molecule.
|
|
40
|
-
*/
|
|
41
|
-
groupedDiaIDs: GroupDiastereotopicAtomIDs[];
|
|
42
|
-
distanceMatrix: number[][];
|
|
43
33
|
}
|
|
44
34
|
/**
|
|
45
35
|
* Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
|
|
46
36
|
* @returns {Promise<object>} - object with molfile, diaIDs, 2D signals joined signals and zones.
|
|
47
37
|
*/
|
|
48
|
-
export declare function predictHSQC(
|
|
38
|
+
export declare function predictHSQC(topicMolecule: TopicMolecule, options: PredictHSQCOptions): Promise<import("./PredictionBase2D").PredictionBase2D>;
|
|
@@ -6,9 +6,9 @@ const predict2D_1 = require("./utils/predict2D");
|
|
|
6
6
|
* Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
|
|
7
7
|
* @returns {Promise<object>} - object with molfile, diaIDs, 2D signals joined signals and zones.
|
|
8
8
|
*/
|
|
9
|
-
async function predictHSQC(
|
|
9
|
+
async function predictHSQC(topicMolecule, options) {
|
|
10
10
|
const { minLength = 1, maxLength = 1, joinDistance = { H: 0.05, C: 0.5 }, } = options;
|
|
11
|
-
return (0, predict2D_1.predict2D)(
|
|
11
|
+
return (0, predict2D_1.predict2D)(topicMolecule, {
|
|
12
12
|
...options,
|
|
13
13
|
from: 'H',
|
|
14
14
|
to: 'C',
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":";;;
|
|
1
|
+
{"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":";;;AAGA,iDAA8C;AA8B9C;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAC/B,aAA4B,EAC5B,OAA2B;IAE3B,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,aAAa,EAAE;QAC9B,GAAG,OAAO;QACV,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,YAAY;KACb,CAAC,CAAC;AACL,CAAC;AAlBD,kCAkBC"}
|
|
@@ -1,3 +1,4 @@
|
|
|
1
|
+
import { TopicMolecule } from 'openchemlib-utils';
|
|
1
2
|
import { PredictionBase1D } from './PredictionBase1D';
|
|
2
3
|
/**
|
|
3
4
|
* Makes a prediction using proton.
|
|
@@ -8,14 +9,6 @@ export interface PredictProtonOptions {
|
|
|
8
9
|
* A callback receiving a molfile and the result
|
|
9
10
|
*/
|
|
10
11
|
cache?: (molfile: string, result?: string) => void | string | undefined;
|
|
11
|
-
/**
|
|
12
|
-
* diastereotopic atom ids.
|
|
13
|
-
*/
|
|
14
|
-
diaIDs: string[];
|
|
15
|
-
/**
|
|
16
|
-
* distance matrix
|
|
17
|
-
*/
|
|
18
|
-
distanceMatrix: number[][];
|
|
19
12
|
}
|
|
20
13
|
export type PredictProton = typeof predictProton;
|
|
21
|
-
export declare function predictProton(
|
|
14
|
+
export declare function predictProton(topicMolecule: TopicMolecule, options?: PredictProtonOptions): Promise<PredictionBase1D>;
|
|
@@ -9,9 +9,8 @@ const cross_fetch_1 = __importDefault(require("cross-fetch"));
|
|
|
9
9
|
const form_data_1 = __importDefault(require("form-data"));
|
|
10
10
|
const signalsJoin_1 = require("../signals/signalsJoin");
|
|
11
11
|
const signalsToRanges_1 = require("../signals/signalsToRanges");
|
|
12
|
-
|
|
13
|
-
|
|
14
|
-
if (!(0, isMolfileNotEmpty_1.isMolfileNotEmpty)(molfile)) {
|
|
12
|
+
async function predictProton(topicMolecule, options = {}) {
|
|
13
|
+
if (topicMolecule.molecule.getAllAtoms() === 0) {
|
|
15
14
|
return {
|
|
16
15
|
nucleus: '1H',
|
|
17
16
|
joinedSignals: [],
|
|
@@ -22,11 +21,11 @@ async function predictProton(molfile, options) {
|
|
|
22
21
|
const { cache } = options;
|
|
23
22
|
let result;
|
|
24
23
|
if (cache) {
|
|
25
|
-
result = cache(
|
|
24
|
+
result = cache(topicMolecule.idCode);
|
|
26
25
|
}
|
|
27
26
|
if (result === undefined) {
|
|
28
27
|
const formData = new form_data_1.default();
|
|
29
|
-
formData.append('molfile',
|
|
28
|
+
formData.append('molfile', topicMolecule.toMolfile());
|
|
30
29
|
const response = await (0, cross_fetch_1.default)('https://www.nmrdb.org/service/predictor', {
|
|
31
30
|
method: 'POST',
|
|
32
31
|
// @ts-expect-error RequestInit type does not include FormData.
|
|
@@ -34,11 +33,10 @@ async function predictProton(molfile, options) {
|
|
|
34
33
|
});
|
|
35
34
|
result = await response.text();
|
|
36
35
|
if (cache) {
|
|
37
|
-
cache(
|
|
36
|
+
cache(topicMolecule.idCode, result);
|
|
38
37
|
}
|
|
39
38
|
}
|
|
40
|
-
const
|
|
41
|
-
const signals = protonParser(result, { diaIDs, distanceMatrix });
|
|
39
|
+
const signals = protonParser(result, topicMolecule);
|
|
42
40
|
const joinedSignals = (0, signalsJoin_1.signalsJoin)(signals);
|
|
43
41
|
return {
|
|
44
42
|
nucleus: '1H',
|
|
@@ -48,11 +46,12 @@ async function predictProton(molfile, options) {
|
|
|
48
46
|
};
|
|
49
47
|
}
|
|
50
48
|
exports.predictProton = predictProton;
|
|
51
|
-
function protonParser(result,
|
|
49
|
+
function protonParser(result, topicMolecule) {
|
|
52
50
|
if (result.includes('ERR')) {
|
|
53
51
|
throw Error(`Spinus optimization: ${result}`);
|
|
54
52
|
}
|
|
55
|
-
const
|
|
53
|
+
const diaIDs = topicMolecule.diaIDs;
|
|
54
|
+
const distanceMatrix = topicMolecule.distanceMatrix;
|
|
56
55
|
const lines = result.split('\n').filter((line) => line);
|
|
57
56
|
const signals = [];
|
|
58
57
|
for (const line of lines) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":";;;;;;AAAA,uCAAgD;AAChD,8DAAgC;AAChC,0DAAiC;
|
|
1
|
+
{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":";;;;;;AAAA,uCAAgD;AAChD,8DAAgC;AAChC,0DAAiC;AAIjC,wDAAqD;AACrD,gEAA6D;AAkBtD,KAAK,UAAU,aAAa,CACjC,aAA4B,EAC5B,UAAgC,EAAE;IAElC,IAAI,aAAa,CAAC,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC,EAAE;QAC9C,OAAO;YACL,OAAO,EAAE,IAAI;YACb,aAAa,EAAE,EAAE;YACjB,OAAO,EAAE,EAAE;YACX,MAAM,EAAE,EAAE;SACX,CAAC;KACH;IACD,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAE1B,IAAI,MAAM,CAAC;IACX,IAAI,KAAK,EAAE;QACT,MAAM,GAAG,KAAK,CAAC,aAAa,CAAC,MAAM,CAAC,CAAC;KACtC;IACD,IAAI,MAAM,KAAK,SAAS,EAAE;QACxB,MAAM,QAAQ,GAAG,IAAI,mBAAQ,EAAE,CAAC;QAChC,QAAQ,CAAC,MAAM,CAAC,SAAS,EAAE,aAAa,CAAC,SAAS,EAAE,CAAC,CAAC;QACtD,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,yCAAyC,EAAE;YACtE,MAAM,EAAE,MAAM;YACd,+DAA+D;YAC/D,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;QACH,MAAM,GAAG,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;QAC/B,IAAI,KAAK,EAAE;YACT,KAAK,CAAC,aAAa,CAAC,MAAM,EAAE,MAAM,CAAC,CAAC;SACrC;KACF;IAED,MAAM,OAAO,GAAG,YAAY,CAAC,MAAM,EAAE,aAAa,CAAC,CAAC;IACpD,MAAM,aAAa,GAAG,IAAA,yBAAW,EAAC,OAAO,CAAC,CAAC;IAC3C,OAAO;QACL,OAAO,EAAE,IAAI;QACb,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;KACvC,CAAC;AACJ,CAAC;AAxCD,sCAwCC;AAED,SAAS,YAAY,CACnB,MAAc,EACd,aAA4B;IAE5B,IAAI,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;QAC1B,MAAM,KAAK,CAAC,wBAAwB,MAAM,EAAE,CAAC,CAAC;KAC/C;IACD,MAAM,MAAM,GAAG,aAAa,CAAC,MAAM,CAAC;IACpC,MAAM,cAAc,GAAG,aAAa,CAAC,cAAc,CAAC;IACpD,MAAM,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IACxD,MAAM,OAAO,GAAG,EAAE,CAAC;IACnB,KAAK,MAAM,IAAI,IAAI,KAAK,EAAE;QACxB,MAAM,MAAM,GAAa,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QAC1C,MAAM,SAAS,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAClC,MAAM,IAAI,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;QACnC,MAAM,MAAM,GAAgB;YAC1B,EAAE,EAAE,IAAA,SAAU,GAAE;YAChB,KAAK,EAAE,CAAC,IAAI,CAAC;YACb,MAAM,EAAE,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;YACtB,OAAO,EAAE,CAAC;YACV,KAAK,EAAE,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;YACxB,EAAE,EAAE,EAAE;SACP,CAAC;QAEF,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;YACd,MAAM,IAAI,KAAK,CAAC,oCAAoC,CAAC,CAAC;SACvD;QACD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,IAAI,CAAC,EAAE;YAC5C,MAAM,MAAM,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YACxC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,MAAM,CAAC,SAAS,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;gBAClC,KAAK,EAAE,CAAC,MAAM,CAAC;gBACf,MAAM,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC;gBACxB,YAAY,EAAE,GAAG;gBACjB,UAAU,EAAE,cAAc,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC;aACzC,CAAC,CAAC;YACH,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;SACnD;QACD,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACtB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
import { FromTo, PointXY } from 'cheminfo-types';
|
|
1
|
+
import { FromTo, Logger, PointXY } from 'cheminfo-types';
|
|
2
2
|
import type { Molecule } from 'openchemlib/full';
|
|
3
3
|
import { PredictAllOptions } from './predict';
|
|
4
4
|
/**
|
|
@@ -24,10 +24,11 @@ interface SimulationOptions {
|
|
|
24
24
|
twoD?: Partial<TwoDOptions>;
|
|
25
25
|
}
|
|
26
26
|
interface PredictAllSpectraOptions {
|
|
27
|
+
logger?: Logger;
|
|
27
28
|
prediction?: PredictAllOptions;
|
|
28
29
|
simulation?: SimulationOptions;
|
|
29
30
|
}
|
|
30
|
-
export declare function
|
|
31
|
+
export declare function predictSpectra(molecule: Molecule, options?: PredictAllSpectraOptions): Promise<{
|
|
31
32
|
spectra: any[];
|
|
32
33
|
molecules: {
|
|
33
34
|
molfile: string;
|
|
@@ -1,18 +1,19 @@
|
|
|
1
1
|
"use strict";
|
|
2
2
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
|
-
exports.
|
|
3
|
+
exports.predictSpectra = void 0;
|
|
4
4
|
const signals2DToZ_1 = require("../signals/signals2DToZ");
|
|
5
5
|
const signalsToXY_1 = require("../signals/signalsToXY");
|
|
6
6
|
const getFrequency_1 = require("../utilities/getFrequency");
|
|
7
7
|
const predict_1 = require("./predict");
|
|
8
|
-
async function
|
|
9
|
-
const { simulation: simulationOptions = { oneD: {}, twoD: {} }, prediction:
|
|
10
|
-
const { spectra } = await (0, predict_1.predict)(molecule,
|
|
8
|
+
async function predictSpectra(molecule, options = {}) {
|
|
9
|
+
const { logger, simulation: simulationOptions = { oneD: {}, twoD: {} }, prediction: predictOptions = {}, } = options;
|
|
10
|
+
const { spectra } = await (0, predict_1.predict)(molecule, { logger, ...predictOptions });
|
|
11
11
|
const oneDOptions = {
|
|
12
12
|
...{
|
|
13
13
|
proton: { from: 0, to: 14 },
|
|
14
14
|
carbon: { from: 0, to: 200 },
|
|
15
15
|
nbPoints: 65536,
|
|
16
|
+
frequency: 400,
|
|
16
17
|
lineWidth: 1,
|
|
17
18
|
},
|
|
18
19
|
...(simulationOptions.oneD || {}),
|
|
@@ -25,6 +26,10 @@ async function predictAllSpectra(molecule, options = {}) {
|
|
|
25
26
|
},
|
|
26
27
|
...(simulationOptions.twoD || {}),
|
|
27
28
|
};
|
|
29
|
+
if (!('frequency' in simulationOptions) && logger) {
|
|
30
|
+
logger.warn(`Frequency is settled to 400 MHz`);
|
|
31
|
+
}
|
|
32
|
+
const { frequency = 400 } = simulationOptions;
|
|
28
33
|
const newSpectra = [];
|
|
29
34
|
for (const experiment in spectra) {
|
|
30
35
|
switch (experiment) {
|
|
@@ -35,7 +40,7 @@ async function predictAllSpectra(molecule, options = {}) {
|
|
|
35
40
|
lineWidth: oneDOptions.lineWidth,
|
|
36
41
|
...oneDOptions[experiment],
|
|
37
42
|
experiment,
|
|
38
|
-
frequency
|
|
43
|
+
frequency,
|
|
39
44
|
}));
|
|
40
45
|
break;
|
|
41
46
|
}
|
|
@@ -45,7 +50,7 @@ async function predictAllSpectra(molecule, options = {}) {
|
|
|
45
50
|
newSpectra.push(get2DSpectrum(spectra[experiment], {
|
|
46
51
|
...twoDOptions,
|
|
47
52
|
experiment,
|
|
48
|
-
frequency
|
|
53
|
+
frequency,
|
|
49
54
|
}));
|
|
50
55
|
break;
|
|
51
56
|
}
|
|
@@ -58,7 +63,7 @@ async function predictAllSpectra(molecule, options = {}) {
|
|
|
58
63
|
molecules: [{ molfile: molecule.toMolfile() }],
|
|
59
64
|
};
|
|
60
65
|
}
|
|
61
|
-
exports.
|
|
66
|
+
exports.predictSpectra = predictSpectra;
|
|
62
67
|
function get2DSpectrum(prediction, options) {
|
|
63
68
|
const { signals, zones, nuclei } = prediction;
|
|
64
69
|
const { frequency: baseFrequency, experiment } = options;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictSpectra.ts"],"names":[],"mappings":";;;AAGA,0DAAuD;AACvD,wDAAyE;AACzE,4DAAyD;AAEzD,uCAAuD;
|
|
1
|
+
{"version":3,"file":"predictSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictSpectra.ts"],"names":[],"mappings":";;;AAGA,0DAAuD;AACvD,wDAAyE;AACzE,4DAAyD;AAEzD,uCAAuD;AA+BhD,KAAK,UAAU,cAAc,CAClC,QAAkB,EAClB,UAAoC,EAAE;IAEtC,MAAM,EACJ,MAAM,EACN,UAAU,EAAE,iBAAiB,GAAG,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,EAAE,EAAuB,EAC3E,UAAU,EAAE,cAAc,GAAG,EAAE,GAChC,GAAG,OAAO,CAAC;IAEZ,MAAM,EAAE,OAAO,EAAE,GAAG,MAAM,IAAA,iBAAO,EAAC,QAAQ,EAAE,EAAE,MAAM,EAAE,GAAG,cAAc,EAAE,CAAC,CAAC;IAE3E,MAAM,WAAW,GAAgB;QAC/B,GAAG;YACD,MAAM,EAAE,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,EAAE,EAAE;YAC3B,MAAM,EAAE,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,GAAG,EAAE;YAC5B,QAAQ,EAAE,KAAK;YACf,SAAS,EAAE,GAAG;YACd,SAAS,EAAE,CAAC;SACb;QACD,GAAG,CAAC,iBAAiB,CAAC,IAAI,IAAI,EAAE,CAAC;KAClC,CAAC;IAEF,MAAM,WAAW,GAAgB;QAC/B,GAAG;YACD,IAAI,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE;YAChE,EAAE,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,EAAE,EAAE;YAC1D,QAAQ,EAAE,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE;SAC/B;QACD,GAAG,CAAC,iBAAiB,CAAC,IAAI,IAAI,EAAE,CAAC;KAClC,CAAC;IAEF,IAAI,CAAC,CAAC,WAAW,IAAI,iBAAiB,CAAC,IAAI,MAAM,EAAE;QACjD,MAAM,CAAC,IAAI,CAAC,iCAAiC,CAAC,CAAC;KAChD;IACD,MAAM,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,iBAAiB,CAAC;IAE9C,MAAM,UAAU,GAAU,EAAE,CAAC;IAC7B,KAAK,MAAM,UAAU,IAAI,OAAO,EAAE;QAChC,QAAQ,UAAU,EAAE;YAClB,KAAK,QAAQ,CAAC;YACd,KAAK,QAAQ,CAAC,CAAC;gBACb,UAAU,CAAC,IAAI,CACb,aAAa,CAAC,OAAO,CAAC,UAAU,CAAC,EAAE;oBACjC,QAAQ,EAAE,WAAW,CAAC,QAAQ;oBAC9B,SAAS,EAAE,WAAW,CAAC,SAAS;oBAChC,GAAG,WAAW,CAAC,UAAU,CAAC;oBAC1B,UAAU;oBACV,SAAS;iBACV,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC,CAAC;gBACX,UAAU,CAAC,IAAI,CACb,aAAa,CAAC,OAAO,CAAC,UAAU,CAAC,EAAE;oBACjC,GAAG,WAAW;oBACd,UAAU;oBACV,SAAS;iBACV,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD;gBACE,MAAM;SACT;KACF;IAED,OAAO;QACL,OAAO,EAAE,UAAU;QACnB,SAAS,EAAE,CAAC,EAAE,OAAO,EAAE,QAAQ,CAAC,SAAS,EAAE,EAAE,CAAC;KAC/C,CAAC;AACJ,CAAC;AA1ED,wCA0EC;AAOD,SAAS,aAAa,CAAC,UAAe,EAAE,OAA6B;IACnE,MAAM,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,UAAU,CAAC;IAC9C,MAAM,EAAE,SAAS,EAAE,aAAa,EAAE,UAAU,EAAE,GAAG,OAAO,CAAC;IAEzD,MAAM,KAAK,GAAG,UAAU,CAAC,MAAM,CAAC,CAAC;IACjC,MAAM,SAAS,GAAG,kBAAkB,CAAC,MAAM,EAAE,aAAa,CAAC,CAAC;IAE5D,MAAM,aAAa,GAAG,IAAA,2BAAY,EAAC,OAAO,EAAE;QAC1C,GAAG,OAAO;QACV,KAAK;QACL,MAAM,EAAE,CAAC;KACV,CAAC,CAAC;IAEH,MAAM,QAAQ,GAAG;QACf,IAAI,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,aAAa,EAAE,KAAK,EAAE,IAAI,EAAE,EAAE;QAC/C,IAAI,EAAE;YACJ,OAAO,EAAE,MAAM;YACf,eAAe,EAAE,SAAS;YAC1B,aAAa,EAAE,SAAS;YACxB,aAAa,EAAE,UAAU;YACzB,UAAU,EAAE,IAAI;SACjB;QACD,KAAK,EAAE,EAAE,MAAM,EAAE,KAAK,EAAE;KACzB,CAAC;IACF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,UAAU,CAAC,OAAiB;IACnC,OAAO,OAAO,CAAC,CAAC,CAAC,KAAK,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,EAAE,CAAC;AACnE,CAAC;AAID,SAAS,aAAa,CAAC,UAAe,EAAE,OAA6B;IACnE,MAAM,EAAE,SAAS,GAAG,GAAG,EAAE,UAAU,EAAE,GAAG,OAAO,CAAC;IAChD,MAAM,EAAE,OAAO,EAAE,OAAO,EAAE,GAAG,UAAU,CAAC;IACxC,MAAM,aAAa,GAAG,kBAAkB,CAAC,OAAO,EAAE,SAAS,CAAW,CAAC;IACvE,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAA,yBAAW,EAAC,OAAO,EAAE;QACpC,GAAG,OAAO;QACV,SAAS,EAAE,aAAa;KACzB,CAAC,CAAC;IACH,MAAM,QAAQ,GAAG;QACf,oDAAoD;QACpD,IAAI,EAAE,EAAE,CAAC,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE;QACvD,IAAI,EAAE;YACJ,OAAO,EAAE,UAAU,CAAC,OAAO;YAC3B,SAAS,EAAE,CAAC;YACZ,SAAS,EAAE,KAAK;YAChB,eAAe,EAAE,aAAa;YAC9B,aAAa,EAAE,aAAa;YAC5B,aAAa,EAAE,YAAY;YAC3B,UAAU;YACV,IAAI,EAAE,IAAI;SACX;QACD,MAAM,EAAE,EAAE,MAAM,EAAE,UAAU,CAAC,MAAM,EAAE;KACtC,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,kBAAkB,CACzB,OAA0B,EAC1B,SAAiB;IAEjB,IAAI,OAAO,OAAO,KAAK,QAAQ,EAAE;QAC/B,OAAO,IAAA,2BAAY,EAAC,OAAO,EAAE,EAAE,OAAO,EAAE,IAAI,EAAE,SAAS,EAAE,CAAC,CAAC;KAC5D;SAAM,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,OAAO,CAAC,CAAC,CAAC,EAAE;QACpC,OAAO,GAAG,SAAS,IAAI,SAAS,EAAE,CAAC;KACpC;SAAM;QACL,OAAO,GAAG,SAAS,IAAI,IAAA,2BAAY,EAAC,OAAO,CAAC,CAAC,CAAC,EAAE;YAC9C,OAAO,EAAE,OAAO,CAAC,CAAC,CAAC;YACnB,SAAS;SACV,CAAC,EAAE,CAAC;KACN;AACH,CAAC"}
|