nmr-processing 9.3.8 → 9.4.0
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/assignment/get13CAssignments.js.map +1 -1
- package/lib/assignment/get1HAssignments.js.map +1 -1
- package/lib/assignment/getAssignments.js.map +1 -1
- package/lib/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
- package/lib/index.d.ts +1 -0
- package/lib/index.js +1 -0
- package/lib/index.js.map +1 -1
- package/lib/prediction/predictAll.js.map +1 -1
- package/lib/prediction/predictCarbon.d.ts +0 -4
- package/lib/prediction/predictCarbon.js +12 -18
- package/lib/prediction/predictCarbon.js.map +1 -1
- package/lib/prediction/predictProton.js.map +1 -1
- package/lib/prediction/utils/fetchPrediction.js +3 -0
- package/lib/prediction/utils/fetchPrediction.js.map +1 -1
- package/lib/prediction/utils/getFilteredIDiaIDs.d.ts +1 -1
- package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib/prediction/utils/predict2D.js.map +1 -1
- package/lib/ranges/rangesToXY.d.ts +1 -2
- package/lib/ranges/rangesToXY.js.map +1 -1
- package/lib/signals/addDummySignals.js +3 -2
- package/lib/signals/addDummySignals.js.map +1 -1
- package/lib-esm/assignment/get13CAssignments.js.map +1 -1
- package/lib-esm/assignment/get1HAssignments.js.map +1 -1
- package/lib-esm/assignment/getAssignments.js.map +1 -1
- package/lib-esm/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
- package/lib-esm/index.js +1 -0
- package/lib-esm/index.js.map +1 -1
- package/lib-esm/prediction/predictAll.js.map +1 -1
- package/lib-esm/prediction/predictCarbon.js +12 -15
- package/lib-esm/prediction/predictCarbon.js.map +1 -1
- package/lib-esm/prediction/predictProton.js.map +1 -1
- package/lib-esm/prediction/utils/fetchPrediction.js +3 -0
- package/lib-esm/prediction/utils/fetchPrediction.js.map +1 -1
- package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib-esm/prediction/utils/predict2D.js.map +1 -1
- package/lib-esm/ranges/rangesToXY.js.map +1 -1
- package/lib-esm/signals/addDummySignals.js +3 -2
- package/lib-esm/signals/addDummySignals.js.map +1 -1
- package/package.json +1 -1
- package/src/assignment/get13CAssignments.ts +1 -1
- package/src/assignment/get1HAssignments.ts +1 -1
- package/src/assignment/getAssignments.ts +1 -1
- package/src/assignment/utils/getAssignment/buildAssignments.ts +1 -1
- package/src/index.ts +1 -0
- package/src/prediction/predictAll.ts +1 -1
- package/src/prediction/predictCarbon.ts +15 -27
- package/src/prediction/predictProton.ts +1 -1
- package/src/prediction/utils/fetchPrediction.ts +5 -0
- package/src/prediction/utils/getFilteredIDiaIDs.ts +1 -1
- package/src/prediction/utils/predict2D.ts +1 -1
- package/src/ranges/rangesToXY.ts +5 -3
- package/src/signals/addDummySignals.ts +1 -2
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{"version":3,"file":"get13CAssignments.js","sourceRoot":"","sources":["../../src/assignment/get13CAssignments.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;
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{"version":3,"file":"get13CAssignments.js","sourceRoot":"","sources":["../../src/assignment/get13CAssignments.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,yDAAsE;AAGtE,+DAGqC;AAOrC,+DAA+E;AAE/E,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAED,SAAS,gBAAgB,CAAC,MAAkB;IAC1C,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS;YAAE,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC;KAC5D;IACD,OAAO,MAAmC,CAAC;AAC7C,CAAC;AA8BM,KAAK,UAAU,iBAAiB,CACrC,MAAkB,EAClB,QAAkB,EAClB,UAAoC,EAAE;IAEtC,IAAI,EACF,eAAe,GAAG,EAAE,EACpB,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,IAAA,6BAAa,EAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,aAAa,CAAC,CAAC;IACnC,MAAM,UAAU,GAAG,gBAAgB,CAAC,MAAM,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,UAAU,EAAE;QAC9B,MAAM,EAAE,EAAE,GAAG,IAAA,SAAU,GAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,IAAA,mCAAgB,EAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,KAAK;KACjC,CAAC,CAAC;AACL,CAAC;AAxCD,8CAwCC"}
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{"version":3,"file":"get1HAssignments.js","sourceRoot":"","sources":["../../src/assignment/get1HAssignments.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;
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{"version":3,"file":"get1HAssignments.js","sourceRoot":"","sources":["../../src/assignment/get1HAssignments.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,yDAAsE;AAGtE,+DAGqC;AAIrC,+DAA+E;AAO/E,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAID,SAAS,mBAAmB,CAC1B,MAAkB;IAElB,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS,EAAE;YACnC,MAAM,IAAI,KAAK,CAAC,qCAAqC,CAAC,CAAC;SACxD;KACF;AACH,CAAC;AAkCM,KAAK,UAAU,gBAAgB,CACpC,MAAkB,EAClB,QAAkB,EAClB,UAAmC,EAAE;IAErC,IAAI,EACF,eAAe,EACf,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,IAAA,6BAAa,EAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,MAAM,CAAC,CAAC;IAC5B,mBAAmB,CAAC,aAAa,CAAC,CAAC;IAEnC,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,EAAE,EAAE,GAAG,IAAA,SAAU,GAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,IAAA,mCAAgB,EAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,IAAI;KAChC,CAAC,CAAC;AACL,CAAC;AA1CD,4CA0CC"}
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{"version":3,"file":"getAssignments.js","sourceRoot":"","sources":["../../src/assignment/getAssignments.ts"],"names":[],"mappings":";;;;;;
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{"version":3,"file":"getAssignments.js","sourceRoot":"","sources":["../../src/assignment/getAssignments.ts"],"names":[],"mappings":";;;;;;AACA,yDAAsE;AAQtE,6EAIgD;AAChD,6DAA0D;AAC1D,+FAA4F;AAC5F,oFAA4D;AA0ErD,KAAK,UAAU,cAAc,CAClC,KAA6B,EAC7B,UAAiC,EAAE;IAEnC,IAAI,EACF,eAAe,GAAG,EAAE,EACpB,UAAU,EACV,QAAQ,GAAG,IAAI,EACf,YAAY,GAAG,EAAE,EACjB,mBAAmB,EACnB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,EACtB,WAAW,GAAG,EAAE,EAChB,WAAW,EAAE,kBAAkB,GAAG,EAAE,GACrC,GAAG,OAAO,CAAC;IAEZ,MAAM,EACJ,SAAS,GAAG,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,CAAC,EAAE,EAC5B,qBAAqB,GAAG,KAAK,EAC7B,wBAAwB,GAAG,IAAI,GAChC,GAAG,eAAe,CAAC;IAEpB,MAAM,QAAQ,GAAG,KAAK,CAAC,QAAQ,CAAC;IAEhC,IAAI,CAAC,QAAQ;QAAE,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;IAEpE,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,IAAA,mBAAQ,EAAC,KAAK,CAAC,OAAO,CAAC,CAAC;IACxC,MAAM,EAAE,OAAO,EAAE,YAAY,EAAE,GAAG,IAAA,qDAAyB,EACzD,OAAO,EACP,kBAAkB,CACnB,CAAC;IAEF,MAAM,EAAE,eAAe,EAAE,GAAG,IAAA,qBAAW,EAAC,YAAY,EAAE,UAAU,CAAC,CAAC;IAElE,MAAM,SAAS,GAAG,MAAM,IAAA,mCAAgB,EAAC;QACvC,eAAe,EAAE;YACf,SAAS;YACT,qBAAqB;YACrB,wBAAwB;SACzB;QACD,OAAO;QACP,QAAQ;QACR,OAAO;QACP,QAAQ;QACR,YAAY;QACZ,eAAe;QACf,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,iBAAiB;QACjB,WAAW;KACZ,CAAC,CAAC;IAEH,OAAO,SAAS,CAAC;AACnB,CAAC;AAzDD,wCAyDC"}
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{"version":3,"file":"buildAssignments.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/buildAssignments.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAkC;
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+
{"version":3,"file":"buildAssignments.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/buildAssignments.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAkC;AAGlC,yDAA0D;AAO1D,qEAAkE;AAClE,qEAAkE;AAKlE,+EAGuC;AACvC,+CAAgE;AAEhE,uDAAoD;AACpD,mDAAgD;AAEhD,MAAM,UAAU,GAAG,CAAC,CAAqB,EAAE,CAAqB,EAAE,EAAE;IAClE,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;AAC3B,CAAC,CAAC;AAEF,MAAM,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC;AA4CzD,SAAS,gBAAgB,CACvB,OAAsB;IAEtB,MAAM,IAAI,GAA0C;QAClD,SAAS;QACT,QAAQ;QACR,OAAO;KACR,CAAC;IACF,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,KAAK,IAAI,GAAG,IAAI,IAAI,EAAE;YACpB,IAAI,CAAC,MAAM,CAAC,GAAG,CAAC;gBAAE,MAAM,IAAI,KAAK,CAAC,YAAY,GAAG,iBAAiB,CAAC,CAAC;SACrE;KACF;AACH,CAAC;AAyBY,QAAA,eAAe,GAAG;IAC7B,CAAC,EAAE,CAAC,CAAW,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,eAAe,CAAC,CAAC,CAAC;IACnD,CAAC,EAAE,GAAG,EAAE,CAAC,CAAC;CACX,CAAC;AAEK,KAAK,UAAU,gBAAgB,CAAC,KAA2B;IAChE,MAAM,EACJ,OAAO,EACP,QAAQ,EACR,eAAe,EACf,OAAO,EACP,QAAQ,EACR,mBAAmB,GAAG,EAAE,EACxB,YAAY,EACZ,YAAY,EACZ,eAAe,EACf,iBAAiB,EACjB,WAAW,EAAE,eAAe,GAAG,EAAE,EACjC,OAAO,GACR,GAAG,KAAK,CAAC;IAEV,IAAI,eAAe,GAAG,QAAQ,CAAC;IAE/B,IAAI,KAAK,GAAqB;QAC5B,SAAS,EAAE,IAAI,qBAAO,CAAC,UAAU,CAAC;QAClC,UAAU,EAAE,CAAC;KACd,CAAC;IAEF,MAAM,gBAAgB,GAAG,IAAA,yCAAqB,EAAC,QAAQ,EAAE;QACvD,UAAU,EAAE,IAAI;KACjB,CAAC,CAAC;IAEH,IAAI,cAAc,GAAmB,EAAE,CAAC;IACxC,MAAM,WAAW,GAA0B,EAAE,CAAC;IAC9C,IAAI,qBAAqB,GAA2B,EAAE,CAAC;IACvD,IAAI,2BAA2B,GAAgC,EAAE,CAAC;IAElE,KAAK,MAAM,kBAAkB,IAAI,eAAe,EAAE;QAChD,KAAK,MAAM,QAAQ,IAAI,kBAAkB,EAAE;YACzC,MAAM,OAAO,GAAG,iBAAiB,CAAC,QAAQ,CAAC,CAAC;YAC5C,MAAM,gBAAgB,GAAG,eAAe,CAAC,QAAQ,CAAC,CAAC;YACnD,IAAI,EAAE,aAAa,EAAE,GAAG,gBAAgB;gBACtC,CAAC,CAAC,EAAE,aAAa,EAAE,gBAAgB,EAAE;gBACrC,CAAC,CAAC,MAAM,SAAS,CAAC,QAAQ,CAAC,CAAC,QAAQ,EAAE,OAAO,CAAC,CAAC;YAEjD,gBAAgB,CAAC,aAAa,CAAC,CAAC;YAEhC,IAAI,CAAC,WAAW,CAAC,QAAQ,CAAC;gBAAE,WAAW,CAAC,QAAQ,CAAC,GAAG,EAAE,CAAC;YAEvD,IAAI,cAAc,GAAG,CAAC,CAAC;YACvB,KAAK,IAAI,UAAU,IAAI,aAAa,EAAE;gBACpC,MAAM,KAAK,GAAG,UAAU,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;gBACnC,MAAM,KAAK,GAAG,UAAU,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;gBAClC,MAAM,YAAY,GAAG,uBAAe,CAAC,QAAQ,CAAC,CAAC,QAAQ,EAAE,KAAK,CAAC,CAAC;gBAChE,cAAc,IAAI,UAAU,CAAC,OAAO,GAAG,YAAY,CAAC;gBACpD,WAAW,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,GAAG;oBAC7B,GAAG,UAAU;oBACb,UAAU,EAAE,KAAK;oBACjB,YAAY,EAAE,UAAU,CAAC,OAAO,GAAG,YAAY;oBAC/C,YAAY,EAAE,YAAY;oBAC1B,UAAU,EAAE,gBAAgB,CAAC,KAAK,CAAa;iBAChD,CAAC;aACH;YACD,KAAK,IAAI,KAAK,IAAI,WAAW,CAAC,QAAQ,CAAC,EAAE;gBACvC,WAAW,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,CAAC,YAAY,IAAI,GAAG,GAAG,cAAc,CAAC;aACnE;YACD,cAAc,CAAC,QAAQ,CAAC,GAAG;gBACzB,QAAQ,EAAE,aAAa,CAAC,MAAM;gBAC9B,YAAY,EAAE,CAAC;gBACf,mBAAmB,EAAE,mBAAmB,CAAC,QAAQ,CAAC,IAAI,CAAC;aACxD,CAAC;SACH;QAED,qBAAqB,GAAG,IAAA,yDAA2B,EAAC,qBAAqB,EAAE;YACzE,eAAe;YACf,WAAW;YACX,OAAO;SACR,CAAC,CAAC;QAEH,2BAA2B,GAAG,EAAE,CAAC;QACjC,KAAK,MAAM,QAAQ,IAAI,qBAAqB,EAAE;YAC5C,2BAA2B,CAAC,QAAQ,CAAC,GAAG,MAAM,CAAC,IAAI,CACjD,qBAAqB,CAAC,QAAQ,CAAC,CAChC,CAAC;SACH;QAED,IAAI,gBAAgB,GAAG,mBAAmB,CACxC,KAAK,EACL,cAAc,EACd,kBAAkB,CACnB,CAAC;QAEF,KAAK,GAAG;YACN,SAAS,EAAE,IAAI,qBAAO,CAAC,UAAU,CAAC;YAClC,UAAU,EAAE,CAAC;SACd,CAAC;QAEF,MAAM,SAAS,GAAG,IAAI,CAAC,GAAG,EAAE,CAAC;QAE7B,KAAK,IAAI,OAAO,IAAI,gBAAgB,EAAE;YACpC,IAAA,yBAAW,EACT;gBACE,gBAAgB,EAAE,kBAAkB;gBACpC,eAAe;gBACf,OAAO;gBACP,SAAS;gBACT,OAAO;gBACP,WAAW;gBACX,YAAY;gBACZ,YAAY;gBACZ,eAAe;gBACf,qBAAqB;gBACrB,2BAA2B;aAC5B,EACD,cAAc,EACd,OAAO,EACP,KAAK,CACN,CAAC;SACH;KACF;IACD,OAAO,mBAAmB,CAAC;QACzB,KAAK;QACL,OAAO;QACP,2BAA2B;QAC3B,OAAO;KACR,CAAC,CAAC;AACL,CAAC;AAzHD,4CAyHC;AASD,SAAS,mBAAmB,CAAC,KAA+B;;IAC1D,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,2BAA2B,EAAE,OAAO,EAAE,GAAG,KAAK,CAAC;IACvE,MAAM,EAAE,SAAS,EAAE,GAAG,KAAK,CAAC;IAC5B,MAAM,WAAW,GAAQ,EAAE,CAAC;IAC5B,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,OAAO,CAAgB,CAAC;IACtD,KAAK,MAAM,QAAQ,IAAI,SAAS,EAAE;QAChC,MAAM,gBAAgB,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;QAC3C,KAAK,MAAM,QAAQ,IAAI,gBAAgB,EAAE;YACvC,IAAI,MAAM,GAAG,gBAAgB,CAAC,QAAQ,CAAC,CAAC;YACxC,KAAK,MAAM,IAAI,IAAI,MAAM,CAAC,IAAI,EAAE;gBAC9B,MAAM,QAAQ,GAAG,IAAI,CAAC,MAAM,CAAC,EAAE,CAAC;gBAChC,IAAI,WAAW,CAAC,QAAQ,CAAC;oBAAE,SAAS;gBACpC,WAAW,CAAC,IAAI,CAAC,MAAM,CAAC,EAAE,CAAC,GAAG,IAAA,6BAAa,EAAC,QAAQ,EAAE,OAAO,CAAC,CAAC;aAChE;SACF;KACF;IAED,MAAM,MAAM,GAAG,EAAE,CAAC;IAClB,KAAK,IAAI,QAAQ,IAAI,SAAS,CAAC,QAAQ,EAAE;QACvC,MAAM,aAAa,GAAG,IAAI,CAAC,KAAK,CAC9B,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CACA,CAAC;QAC1B,MAAM,EAAE,UAAU,EAAE,KAAK,EAAE,GAAG,QAAQ,CAAC;QACvC,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,UAAU,CAAgB,CAAC;QACzD,KAAK,MAAM,QAAQ,IAAI,SAAS,EAAE;YAChC,MAAM,gBAAgB,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;YAC3C,MAAM,sBAAsB,GAAG,UAAU,CAAC,QAAQ,CAAC,CAAC;YACpD,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,sBAAsB,CAAC,MAAM,EAAE,KAAK,EAAE,EAAE;gBAClE,MAAM,QAAQ,GAAG,sBAAsB,CAAC,KAAK,CAAC,CAAC;gBAE/C,IAAI,QAAQ,KAAK,GAAG,IAAI,CAAC,QAAQ;oBAAE,SAAS;gBAE5C,MAAM,MAAM,GAAG,gBAAgB,CAAC,QAAQ,CAAC,CAAC;gBAC1C,MAAM,KAAK,GAAG,2BAA2B,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,CAAC;gBAE3D,KAAK,IAAI,IAAI,IAAI,MAAM,CAAC,IAAI,EAAE;oBAC5B,MAAM,EAAE,aAAa,EAAE,YAAY,EAAE,WAAW,EAAE,GAChD,WAAW,CAAC,IAAI,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC;oBAC9B,MAAM,QAAQ,GAAG,aAAa,CAAC,aAAa,CAAC,CAAC;oBAE9C,IAAI,IAAA,iCAAe,EAAC,QAAQ,CAAC,EAAE;wBAC7B,IAAI,EAAE,MAAM,EAAE,GAAG,QAAQ,CAAC;wBAC1B,IAAI,KAAK,GAAG,MAAM,CAAC,YAAY,CAAC,CAAC;wBACjC,IAAI,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC,CAAC;wBACxC,IAAI,CAAC,MAAM,CAAC,MAAM;4BAAE,MAAM,CAAC,MAAM,GAAG,EAAE,CAAC;wBACvC,IAAI,MAAM,CAAC,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC;4BAAE,SAAS;wBAC5C,MAAM,CAAC,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;qBAC3B;yBAAM;wBACL,MAAM,IAAI,GAAG,IAAI,CAAC,IAAiB,CAAC;wBACpC,MAAM,MAAM,GAAG,QAAQ,CAAC,KAAK,CAAC,YAAY,CAAC,CAAC,OAAO,CAAC,WAAW,CAAC,CAAC;wBACjE,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC,MAAM;4BAAE,MAAM,CAAC,IAAI,CAAC,CAAC,MAAM,GAAG,EAAE,CAAC;wBACnD,IAAI,MAAA,MAAM,CAAC,IAAI,CAAC,CAAC,MAAM,0CAAE,QAAQ,CAAC,KAAK,CAAC;4BAAE,SAAS;wBACnD,MAAA,MAAM,CAAC,IAAI,CAAC,CAAC,MAAM,0CAAE,IAAI,CAAC,KAAK,CAAC,CAAC;qBAClC;iBACF;aACF;SACF;QACD,MAAM,CAAC,IAAI,CAAC;YACV,KAAK;YACL,UAAU,EAAE,aAAa;SAC1B,CAAC,CAAC;KACJ;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED,SAAS,mBAAmB,CAC1B,KAAuB,EACvB,cAA8B,EAC9B,YAA0B;IAE1B,OAAO,KAAK,CAAC,UAAU,GAAG,CAAC;QACzB,CAAC,CAAC,KAAK,CAAC,SAAS,CAAC,QAAQ,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE;YACjC,IAAI,iBAAiB,GAAG,CAAC,CAAC,UAAU,CAAC;YACrC,KAAK,MAAM,IAAI,IAAI,YAAY,EAAE;gBAC/B,iBAAiB,CAAC,IAAI,CAAC,GAAG,WAAW,CAAC,cAAc,CAAC,IAAI,CAAC,CAAC,QAAQ,CAAC,CAAC;aACtE;YACD,OAAO,iBAAiB,CAAC;QAC3B,CAAC,CAAC;QACJ,CAAC,CAAC,kBAAkB,CAAC,cAAc,EAAE,YAAY,CAAC,CAAC;AACvD,CAAC;AAED,SAAS,kBAAkB,CACzB,cAA8B,EAC9B,YAA0B;IAE1B,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,cAAc,CAAiB,CAAC;IAC9D,KAAK,MAAM,IAAI,IAAI,SAAS,EAAE;QAC5B,MAAM,KAAK,GAAG,YAAY,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC;QACvD,OAAO,CAAC,IAAI,CAAC,GAAG,WAAW,CAAC,cAAc,CAAC,IAAI,CAAC,CAAC,QAAQ,EAAE,KAAK,CAAC,CAAC;KACnE;IACD,OAAO,CAAC,OAAO,CAAC,CAAC;AACnB,CAAC;AAED,SAAS,WAAW,CAAC,QAAgB,EAAE,QAAuB,IAAI;IAChE,MAAM,OAAO,GAAG,IAAI,KAAK,CAAgB,QAAQ,CAAC,CAAC;IACnD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;QACjC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC;KACpB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
|
package/lib/index.d.ts
CHANGED
|
@@ -21,6 +21,7 @@ export * from './signals/signalsToXY';
|
|
|
21
21
|
export * from './signals/signals2DToZ';
|
|
22
22
|
export * from './signals/optimizeSignals';
|
|
23
23
|
export * from './signals/signalsToFID';
|
|
24
|
+
export * from './signal/signalJoinCouplings';
|
|
24
25
|
export * from './utilities/resurrect';
|
|
25
26
|
export * from './utilities/rangeFromSignal';
|
|
26
27
|
export * from './utilities/getFrequency';
|
package/lib/index.js
CHANGED
|
@@ -37,6 +37,7 @@ __exportStar(require("./signals/signalsToXY"), exports);
|
|
|
37
37
|
__exportStar(require("./signals/signals2DToZ"), exports);
|
|
38
38
|
__exportStar(require("./signals/optimizeSignals"), exports);
|
|
39
39
|
__exportStar(require("./signals/signalsToFID"), exports);
|
|
40
|
+
__exportStar(require("./signal/signalJoinCouplings"), exports);
|
|
40
41
|
__exportStar(require("./utilities/resurrect"), exports);
|
|
41
42
|
__exportStar(require("./utilities/rangeFromSignal"), exports);
|
|
42
43
|
__exportStar(require("./utilities/getFrequency"), exports);
|
package/lib/index.js.map
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;AAAA,qDAAmC;AACnC,yDAAuC;AACvC,+DAA6C;AAE7C,gEAA8C;AAC9C,oDAAkC;AAClC,mDAAiC;AAEjC,6DAA2C;AAC3C,6DAA2C;AAC3C,2DAAyC;AACzC,2DAAyC;AACzC,2DAAyC;AACzC,0DAAwC;AACxC,iEAA+C;AAE/C,gEAA8C;AAC9C,iEAA+C;AAC/C,8DAA4C;AAE5C,uDAAqC;AACrC,sDAAoC;AAEpC,4DAA0C;AAC1C,wDAAsC;AACtC,yDAAuC;AACvC,4DAA0C;AAC1C,yDAAuC;
|
|
1
|
+
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;AAAA,qDAAmC;AACnC,yDAAuC;AACvC,+DAA6C;AAE7C,gEAA8C;AAC9C,oDAAkC;AAClC,mDAAiC;AAEjC,6DAA2C;AAC3C,6DAA2C;AAC3C,2DAAyC;AACzC,2DAAyC;AACzC,2DAAyC;AACzC,0DAAwC;AACxC,iEAA+C;AAE/C,gEAA8C;AAC9C,iEAA+C;AAC/C,8DAA4C;AAE5C,uDAAqC;AACrC,sDAAoC;AAEpC,4DAA0C;AAC1C,wDAAsC;AACtC,yDAAuC;AACvC,4DAA0C;AAC1C,yDAAuC;AACvC,+DAA6C;AAE7C,wDAAsC;AACtC,8DAA4C;AAC5C,2DAAyC;AAEzC,0DAAwC;AACxC,2DAAyC;AACzC,2DAAyC;AAEzC,4DAA0C;AAC1C,wDAAsC;AAEtC,0DAAwC;AACxC,+DAA6C;AAC7C,+DAA6C;AAE7C,6DAA2C;AAC3C,6DAA2C;AAE3C,4DAA0C"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":";;;
|
|
1
|
+
{"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":";;;AACA,yDAA6D;AAG7D,+CAA4C;AAC5C,mDAAsE;AACtE,+CAA4C;AAC5C,+CAA4C;AAC5C,mDAAsE;AACtE,2DAAwD;AAmDxD;;;GAGG;AAEI,KAAK,UAAU,UAAU,CAC9B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,IAAI,EACF,IAAI,GAAG,GAAG,EACV,EAAE,GAAG,GAAG,EACR,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG,EAAE,GACpB,GAAG,OAAO,CAAC;IAEZ,MAAM,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,CAAC;IAElD,MAAM,WAAW,GAAG,MAAM,IAAA,+BAAc,EACtC,IAAI,EACJ,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,MAAM,WAAW,GAAG,MAAM,IAAA,+BAAc,EACtC,EAAE,EACF,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,EAAE;QAChC,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;KACnD;IAED,WAAW,GAAG;QACZ,CAAC,EAAE,WAAW;QACd,CAAC,EAAE,WAAW;KACf,CAAC;IAEF,MAAM,EAAE,OAAO,EAAE,GAAG,WAAW,CAAC;IAEhC,MAAM,OAAO,GAAQ;QACnB,MAAM,EAAE,WAAW,CAAC,CAAC;QACrB,MAAM,EAAE,WAAW,CAAC,CAAC;KACtB,CAAC;IAEF,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IAEH,KAAK,MAAM,GAAG,IAAI,OAAO,EAAE;QACzB,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,CAAC;QAC5B,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;KAC5B;IAED,OAAO;QACL,OAAO;QACP,MAAM;QACN,GAAG,OAAO;KACX,CAAC;AACJ,CAAC;AAtED,gCAsEC"}
|
|
@@ -2,10 +2,6 @@ import type { Molecule } from 'openchemlib/full';
|
|
|
2
2
|
import type { Prediction1D } from './Prediction1D';
|
|
3
3
|
import type { DataBaseStructure } from './dataStructure';
|
|
4
4
|
export interface PredictCarbonOptions {
|
|
5
|
-
/**
|
|
6
|
-
* URL pointing to a database in json format
|
|
7
|
-
*/
|
|
8
|
-
url?: string;
|
|
9
5
|
/**
|
|
10
6
|
* custom database, each entry in the levels should has
|
|
11
7
|
* an array as value [median] or [median, mean, sd, min, max, nb] for statistic purpose.
|
|
@@ -1,27 +1,13 @@
|
|
|
1
1
|
"use strict";
|
|
2
|
-
var __importDefault = (this && this.__importDefault) || function (mod) {
|
|
3
|
-
return (mod && mod.__esModule) ? mod : { "default": mod };
|
|
4
|
-
};
|
|
5
2
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
6
3
|
exports.predictCarbon = void 0;
|
|
7
4
|
const uuid_1 = require("@lukeed/uuid");
|
|
8
|
-
const cross_fetch_1 = __importDefault(require("cross-fetch"));
|
|
9
5
|
const openchemlib_utils_1 = require("openchemlib-utils");
|
|
10
6
|
const setIDs_1 = require("../peaks/util/setIDs");
|
|
11
7
|
const signalsToRanges_1 = require("../signals/signalsToRanges");
|
|
12
8
|
const fetchPrediction_1 = require("./utils/fetchPrediction");
|
|
13
9
|
const getFilteredIDiaIDs_1 = require("./utils/getFilteredIDiaIDs");
|
|
14
10
|
const queryByHOSE_1 = require("./utils/queryByHOSE");
|
|
15
|
-
const cache = {};
|
|
16
|
-
async function loadDB(url = 'https://www.lactame.com/lib/nmr-processing-data/20210711/carbon.js') {
|
|
17
|
-
if (cache[url]) {
|
|
18
|
-
return cache[url];
|
|
19
|
-
}
|
|
20
|
-
const response = await (0, cross_fetch_1.default)(url);
|
|
21
|
-
const database = await response.json();
|
|
22
|
-
cache[url] = database;
|
|
23
|
-
return database;
|
|
24
|
-
}
|
|
25
11
|
function checkFromPrediction(signal) {
|
|
26
12
|
if (!signal.atoms)
|
|
27
13
|
throw new Error('There is not atoms');
|
|
@@ -35,12 +21,20 @@ function checkFromPrediction(signal) {
|
|
|
35
21
|
* @returns {Promise<object>} - object with molfile, diaIDs, signals, joined signals by diaIDs and ranges.
|
|
36
22
|
*/
|
|
37
23
|
async function predictCarbon(molecule, options = {}) {
|
|
38
|
-
|
|
39
|
-
|
|
40
|
-
|
|
24
|
+
if (molecule.getAllAtoms() === 0) {
|
|
25
|
+
return {
|
|
26
|
+
molfile: molecule.toMolfile(),
|
|
27
|
+
nucleus: '13C',
|
|
28
|
+
diaIDs: [],
|
|
29
|
+
joinedSignals: [],
|
|
30
|
+
signals: [],
|
|
31
|
+
ranges: [],
|
|
32
|
+
molecule,
|
|
33
|
+
};
|
|
41
34
|
}
|
|
35
|
+
let { database, webserviceURL = 'https://nmr-prediction.service.zakodium.com/v1/predict/carbon', diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule), } = options;
|
|
42
36
|
if (!database)
|
|
43
|
-
|
|
37
|
+
return (0, fetchPrediction_1.fetchPrediction)(molecule, { webserviceURL });
|
|
44
38
|
if (!database) {
|
|
45
39
|
throw new Error('There is not a database');
|
|
46
40
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,yDAA6D;AAE7D,iDAA8C;AAE9C,gEAA6D;AAK7D,6DAA0D;AAC1D,mEAAgE;AAChE,qDAA8D;AA8B9D,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,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC,EAAE;QAChC,OAAO;YACL,OAAO,EAAE,QAAQ,CAAC,SAAS,EAAE;YAC7B,OAAO,EAAE,KAAK;YACd,MAAM,EAAE,EAAE;YACV,aAAa,EAAE,EAAE;YACjB,OAAO,EAAE,EAAE;YACX,MAAM,EAAE,EAAE;YACV,QAAQ;SACT,CAAC;KACH;IAED,IAAI,EACF,QAAQ,EACR,aAAa,GAAG,+DAA+D,EAC/E,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,GAC5C,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ;QAAE,OAAO,IAAA,iCAAe,EAAC,QAAQ,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;IAEnE,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,EAAE,YAAY,EAAE,OAAO,EAAE,GAAG,IAAA,uCAAkB,EAAC,QAAQ,EAAE;QAC7D,aAAa;QACb,MAAM;KACP,CAAC,CAAC;IAEH,IAAI,WAAW,GAAG,IAAA,yBAAW,EAAC,YAAY,EAAE,QAAQ,EAAE;QACpD,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;QACP,OAAO,EAAE,KAAK;QACd,MAAM;QACN,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAtDD,sCAsDC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,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,IAAI,aAAa,GAA8C,EAAE,CAAC;IAClE,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,IAAI,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC7B,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 +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;AAEjC,yDAI2B;AAG3B,wDAAqD;AACrD,gEAA6D;AAsBtD,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,QAAQ,GAAG,QAAQ,CAAC,cAAc,EAAE,CAAC;IACrC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,MAAM,CAAC;IACX,IAAI,KAAK,EAAE;QACT,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC;KACzB;IACD,IAAI,MAAM,KAAK,SAAS,EAAE;QACxB,MAAM,QAAQ,GAAG,IAAI,mBAAQ,EAAE,CAAC;QAChC,QAAQ,CAAC,MAAM,CAAC,SAAS,EAAE,OAAO,CAAC,CAAC;QACpC,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,OAAO,EAAE,MAAM,CAAC,CAAC;SACxB;KACF;IAED,MAAM,EAAE,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,EAAE,GAAG,OAAO,CAAC;IAChE,MAAM,OAAO,GAAG,YAAY,CAAC,MAAM,EAAE,QAAQ,EAAE,MAAM,CAAC,CAAC;IACvD,MAAM,aAAa,GAAG,IAAA,yBAAW,EAAC,OAAO,CAAC,CAAC;IAC3C,OAAO;QACL,OAAO;QACP,MAAM;QACN,OAAO,EAAE,IAAI;QACb,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAxCD,sCAwCC;AAED,SAAS,YAAY,CACnB,MAAc,EACd,QAAkB,EAClB,MAAgB;IAEhB,IAAI,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC;QAAE,OAAO,EAAE,CAAC;IAC5C,IAAI,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;QAC1B,MAAM,KAAK,CAAC,wBAAwB,MAAM,EAAE,CAAC,CAAC;KAC/C;IACD,IAAI,cAAc,GAAG,IAAA,yCAAqB,EAAC,QAAQ,EAAE,EAAE,UAAU,EAAE,IAAI,EAAE,CAAC,CAAC;IAC3E,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IACtD,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;QACtB,IAAI,MAAM,GAAa,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QACxC,IAAI,SAAS,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAChC,IAAI,IAAI,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;QACjC,IAAI,MAAM,GAAgB;YACxB,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,IAAI,MAAM,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YACtC,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"}
|
|
@@ -12,6 +12,9 @@ async function fetchPrediction(molecule, options) {
|
|
|
12
12
|
body: JSON.stringify({ molfile: molecule.toMolfile() }),
|
|
13
13
|
method: 'POST',
|
|
14
14
|
});
|
|
15
|
+
if (response.status >= 400) {
|
|
16
|
+
throw new Error(response.statusText);
|
|
17
|
+
}
|
|
15
18
|
const prediction = (await response.json()).data;
|
|
16
19
|
prediction.molecule = molecule
|
|
17
20
|
.getOCL()
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"fetchPrediction.js","sourceRoot":"","sources":["../../../src/prediction/utils/fetchPrediction.ts"],"names":[],"mappings":";;;AAAA,6CAAoC;AAS7B,KAAK,UAAU,eAAe,CACnC,QAAkB,EAClB,OAA+B;IAE/B,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAClC,MAAM,QAAQ,GAAG,MAAM,IAAA,mBAAK,EAAC,aAAa,EAAE;QAC1C,OAAO,EAAE;YACP,MAAM,EAAE,kBAAkB;YAC1B,cAAc,EAAE,kBAAkB;SACnC;QACD,IAAI,EAAE,IAAI,CAAC,SAAS,CAAC,EAAE,OAAO,EAAE,QAAQ,CAAC,SAAS,EAAE,EAAE,CAAC;QACvD,MAAM,EAAE,MAAM;KACf,CAAC,CAAC;
|
|
1
|
+
{"version":3,"file":"fetchPrediction.js","sourceRoot":"","sources":["../../../src/prediction/utils/fetchPrediction.ts"],"names":[],"mappings":";;;AAAA,6CAAoC;AAS7B,KAAK,UAAU,eAAe,CACnC,QAAkB,EAClB,OAA+B;IAE/B,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAClC,MAAM,QAAQ,GAAG,MAAM,IAAA,mBAAK,EAAC,aAAa,EAAE;QAC1C,OAAO,EAAE;YACP,MAAM,EAAE,kBAAkB;YAC1B,cAAc,EAAE,kBAAkB;SACnC;QACD,IAAI,EAAE,IAAI,CAAC,SAAS,CAAC,EAAE,OAAO,EAAE,QAAQ,CAAC,SAAS,EAAE,EAAE,CAAC;QACvD,MAAM,EAAE,MAAM;KACf,CAAC,CAAC;IAEH,IAAI,QAAQ,CAAC,MAAM,IAAI,GAAG,EAAE;QAC1B,MAAM,IAAI,KAAK,CAAC,QAAQ,CAAC,UAAU,CAAC,CAAC;KACtC;IACD,MAAM,UAAU,GAAG,CAAC,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC,CAAC,IAAI,CAAC;IAEhD,UAAU,CAAC,QAAQ,GAAG,QAAQ;SAC3B,MAAM,EAAE;SACR,QAAQ,CAAC,WAAW,CAAC,UAAU,CAAC,OAAO,CAAC,CAAC;IAC5C,OAAO,UAAU,CAAC;AACpB,CAAC;AAvBD,0CAuBC"}
|
|
@@ -1,5 +1,5 @@
|
|
|
1
|
-
import type { GroupDiastereotopicAtomIDs } from 'openchemlib-utils';
|
|
2
1
|
import type { Molecule } from 'openchemlib/full';
|
|
2
|
+
import type { GroupDiastereotopicAtomIDs } from 'openchemlib-utils';
|
|
3
3
|
export interface GroupDiaIDsWithHose extends GroupDiastereotopicAtomIDs {
|
|
4
4
|
hose: string[];
|
|
5
5
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":";;;
|
|
1
|
+
{"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":";;;AACA,yDAI2B;AAS3B,SAAgB,kBAAkB,CAChC,QAAkB,EAClB,OAAoD;IAEpD,MAAM,EAAE,aAAa,EAAE,MAAM,EAAE,GAAG,OAAO,CAAC;IAE1C,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,QAAQ,CAAC,mBAAmB,EAAE,CAAC;IAC/B,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,aAAa,GAAG,IAAA,8CAA0B,EAAC,MAAM,EAAE,QAAQ,EAAE;QAC/D,SAAS,EAAE,GAAG;KACf,CAAC,CAAC;IAEH,IAAI,YAAY,GAAG,aAAa,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QAC7C,IAAI,CAAC,CAAC,SAAS,KAAK,CAAC,CAAC,SAAS,EAAE;YAC/B,OAAO,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC,OAAO,CAAC;SAC9B;QACD,OAAO,CAAC,CAAC,SAAS,GAAG,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC5C,CAAC,CAAQ,CAAC;IAEV,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC;IAC9B,KAAK,MAAM,KAAK,IAAI,YAAY,EAAE;QAChC,KAAK,CAAC,IAAI,GAAG,IAAA,oDAAgC,EAC3C,GAAG,CAAC,QAAQ,CAAC,UAAU,CAAC,KAAK,CAAC,KAAK,CAAC,EACpC;YACE,aAAa;SACd,CACF,CAAC;KACH;IAED,IAAI,QAAQ,GAAG;QACb,OAAO;QACP,YAAY,EAAE,YAAqC;KACpD,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAvCD,gDAuCC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predict2D.js","sourceRoot":"","sources":["../../../src/prediction/utils/predict2D.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAChD,yCAA2C;AAC3C,yCAAmC;
|
|
1
|
+
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@@ -1 +1 @@
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1
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1
|
+
{"version":3,"file":"rangesToXY.js","sourceRoot":"","sources":["../../src/ranges/rangesToXY.ts"],"names":[],"mappings":";;;AAEA,iEAAwD;AACxD,2DAAuD;AAGvD,gEAA6D;AAqC7D,SAAS,eAAe,CACtB,MAAkB;IAElB,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,CAAC,KAAK,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,uBAAuB,CAAC,CAAC;KAC9D;AACH,CAAC;AAED,MAAM,aAAa,GAAG,CAAC,OAAO,GAAG,EAAE,EAAE,EAAE;IACrC,QAAQ,OAAO,CAAC,WAAW,EAAE,EAAE;QAC7B,KAAK,KAAK;YACR,OAAO,EAAE,IAAI,EAAE,CAAC,CAAC,EAAE,EAAE,EAAE,GAAG,EAAE,CAAC;QAC/B;YACE,OAAO,EAAE,IAAI,EAAE,CAAC,GAAG,EAAE,EAAE,EAAE,IAAI,EAAE,CAAC;KACnC;AACH,CAAC,CAAC;AAEF,SAAgB,UAAU,CACxB,MAAkB,EAClB,UAAe,EAAE;IAEjB,eAAe,CAAC,MAAM,CAAC,CAAC;IACxB,IAAI,EACF,SAAS,GAAG,GAAG,EACf,SAAS,GAAG,CAAC,EACb,QAAQ,GAAG,EAAE,GAAG,IAAI,EACpB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,GAC7B,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,CAAC,CAAc,EAAE,CAAc,EAAE,EAAE;QACrD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;SACd;IACH,CAAC,CAAC;IAEF,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,SAAS,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC;IAChD,MAAM,eAAe,GAAG;QACtB,EAAE;QACF,IAAI;QACJ,QAAQ;QACR,KAAK;QACL,SAAS;QACT,SAAS;KACV,CAAC;IAEF,IAAI,QAAQ,GAAgB,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IACvD,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,EAAE,WAAW,EAAE,OAAO,GAAG,EAAE,EAAE,GAAG,KAAK,CAAC;QAC5C,MAAM,EAAE,YAAY,EAAE,eAAe,GAAG,EAAE,EAAE,GAAG,KAAK,CAAC;QACrD,IAAI,eAAe,KAAK,GAAG,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;YACjD,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,KAAK,CAAC;YAC3B,OAAO,CAAC,IAAI,CAAC;gBACX,KAAK,EAAE,CAAC,IAAI,GAAG,EAAE,CAAC,GAAG,CAAC;gBACtB,YAAY,EAAE,GAAG;aAClB,CAAC,CAAC;SACJ;QACD,IAAI,aAAa,GAAgB,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;QAC5D,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;YAC5B,MAAM,EAAE,YAAY,EAAE,GAAG,MAAM,CAAC;YAChC,IAAI,cAAc,GAChB,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,MAAM;gBACrE,CAAC,CAAC,4BAA4B,CAAC,CAAC,MAAM,CAAC,EAAE,eAAe,CAAC,CAAC,CAAC;gBAC3D,CAAC,CAAC,IAAA,iCAAe,EAAC,CAAC,MAAM,CAAC,EAAE,eAAe,CAAC,CAAC,CAAC,CAAC;YACnD,iBAAiB,CAAC,cAAc,EAAE,CAAC,MAAM,CAAC,CAAC,CAAC;YAC5C,WAAW,CAAC,aAAa,EAAE,cAAc,CAAC,CAAC;SAC5C;QACD,IAAI,KAAK,CAAC,WAAW,EAAE;YACrB,iBAAiB,CAAC,aAAa,EAAE,OAAO,EAAE,EAAE,WAAW,EAAE,CAAC,CAAC;SAC5D;QACD,WAAW,CAAC,QAAQ,EAAE,aAAa,CAAC,CAAC;KACtC;IAED,OAAO;QACL,CAAC,EAAE,IAAA,uCAAe,EAAC,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,CAAC;QAChD,CAAC,EAAE,QAAQ;KACZ,CAAC;AACJ,CAAC;AA3DD,gCA2DC;AAED,SAAS,4BAA4B,CACnC,OAAsB,EACtB,UAAe,EAAE;IAEjB,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IACzC,MAAM,iBAAiB,GAAG,IAAI,sCAAiB,CAAC,OAAO,CAAC,CAAC;IAEzD,MAAM,UAAU,GAAG,CAAC,SAAS,GAAG,CAAC,CAAC,GAAG,SAAS,CAAC;IAC/C,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,MAAM,EAAE,YAAY,EAAE,KAAK,EAAE,WAAW,GAAG,CAAC,EAAE,GAAG,MAAM,CAAC;QACxD,IAAI,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,MAAM,EAAE;YACnD,iBAAiB,CAAC,OAAO,CAAC;gBACxB,CAAC,EAAE,KAAK;gBACR,CAAC,EAAE,WAAW;gBACd,KAAK,EAAE,UAAU;aAClB,CAAC,CAAC;SACJ;aAAM;YACL,MAAM,KAAK,GAAG,gBAAgB,CAAC,KAAK,EAAE;gBACpC,SAAS;gBACT,SAAS;aACV,CAAC,CAAC;YACH,iBAAiB,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC;SACnC;KACF;IACD,OAAO,iBAAiB,CAAC,WAAW,EAAE,CAAC;AACzC,CAAC;AAED,SAAS,gBAAgB,CAAC,KAAa,EAAE,OAAY;IACnD,MAAM,EACJ,SAAS,EACT,SAAS,EACT,WAAW,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,GAChD,GAAG,OAAO,CAAC;IAEZ,MAAM,YAAY,GAAG,SAAS,GAAG,SAAS,CAAC;IAC3C,MAAM,iBAAiB,GAAG,YAAY,GAAG,GAAG,CAAC;IAE7C,MAAM,KAAK,GAAG,EAAE,CAAC;IACjB,MAAM,iBAAiB,GACrB,KAAK,GAAG,CAAC,iBAAiB,GAAG,WAAW,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC;IACvD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,WAAW,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC3C,KAAK,CAAC,IAAI,CAAC;YACT,CAAC,EAAE,iBAAiB,GAAG,iBAAiB,GAAG,CAAC;YAC5C,CAAC,EAAE,WAAW,CAAC,CAAC,CAAC;YACjB,KAAK,EAAE,YAAY;SACpB,CAAC,CAAC;KACJ;IAED,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,iBAAiB,CACxB,QAAqB,EACrB,OAAsB,EACtB,UAAe,EAAE;IAEjB,MAAM,EACJ,WAAW,GAAG,OAAO,CAAC,MAAM,CAAC,CAAC,GAAG,EAAE,MAAM,EAAE,EAAE;QAC3C,MAAM,EAAE,WAAW,GAAG,CAAC,EAAE,GAAG,MAAM,CAAC;QACnC,OAAO,GAAG,GAAG,WAAW,CAAC;IAC3B,CAAC,EAAE,CAAC,CAAC,GACN,GAAG,OAAO,CAAC;IACZ,MAAM,GAAG,GAAI,QAAyB,CAAC,MAAM,CAC3C,CAAC,GAAW,EAAE,OAAe,EAAE,EAAE,CAAC,GAAG,GAAG,OAAO,EAC/C,CAAC,CACF,CAAC;IAEF,IAAI,GAAG,KAAK,CAAC,EAAE;QACb,MAAM,KAAK,GAAG,CAAC,WAAW,GAAG,GAAG,CAAC,GAAG,GAAG,CAAC;QACxC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACxC,QAAQ,CAAC,CAAC,CAAC,IAAI,KAAK,CAAC;SACtB;KACF;AACH,CAAC;AAED,SAAS,SAAS,CAAC,MAAkB,EAAE,OAAY;IACjD,MAAM,EAAE,IAAI,EAAE,WAAW,EAAE,EAAE,EAAE,SAAS,EAAE,GAAG,aAAa,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC;IAE5E,IAAI,UAAU,GAAG,MAAM,CAAC,gBAAgB,CAAC;IACzC,IAAI,QAAQ,GAAG,MAAM,CAAC,gBAAgB,CAAC;IACvC,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,KAAK,MAAM,MAAM,IAAI,KAAK,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,UAAU,GAAG,MAAM,CAAC,KAAK;gBAAE,UAAU,GAAG,MAAM,CAAC,KAAK,CAAC;YACzD,IAAI,QAAQ,GAAG,MAAM,CAAC,KAAK;gBAAE,QAAQ,GAAG,MAAM,CAAC,KAAK,CAAC;SACtD;KACF;IAED,MAAM,EACJ,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,GAAG,GAAG,EAAE,WAAW,CAAC,EAC9C,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,GAAG,GAAG,EAAE,SAAS,CAAC,GACzC,GAAG,OAAO,CAAC;IAEZ,OAAO,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC;AACtB,CAAC"}
|
|
@@ -12,7 +12,7 @@ function addDummySignals(signals) {
|
|
|
12
12
|
}, 0) + 1;
|
|
13
13
|
signals.forEach((signal, s) => {
|
|
14
14
|
const { js: jCouplings = [], atoms: signalAssignment = [nextAtomToAssign++], } = signal;
|
|
15
|
-
let { newCouplings, tempSignals } = checkCouplings(jCouplings,
|
|
15
|
+
let { newCouplings, tempSignals } = checkCouplings(jCouplings, signalAssignment, nextAtomToAssign + signals.length);
|
|
16
16
|
if (tempSignals.length > 0)
|
|
17
17
|
newSignals.push(...tempSignals);
|
|
18
18
|
newSignals[s].js = newCouplings;
|
|
@@ -21,7 +21,7 @@ function addDummySignals(signals) {
|
|
|
21
21
|
return newSignals.sort((a, b) => a.delta - b.delta);
|
|
22
22
|
}
|
|
23
23
|
exports.addDummySignals = addDummySignals;
|
|
24
|
-
function checkCouplings(jCouplings,
|
|
24
|
+
function checkCouplings(jCouplings, signalAssignment, nextAtomToAssign) {
|
|
25
25
|
let tempSignals = [];
|
|
26
26
|
const newCouplings = jCouplings.reduce((newCouplings, jCoupling) => {
|
|
27
27
|
const { atoms = [], multiplicity, coupling } = jCoupling;
|
|
@@ -37,6 +37,7 @@ function checkCouplings(jCouplings, signals, signalAssignment, nextAtomToAssign)
|
|
|
37
37
|
});
|
|
38
38
|
tempSignals.push(formatSignal(coupling, [nextAtomToAssign], signalAssignment));
|
|
39
39
|
}
|
|
40
|
+
newCouplings.push(...tempCouplings);
|
|
40
41
|
}
|
|
41
42
|
else {
|
|
42
43
|
newCouplings.push(jCoupling);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"addDummySignals.js","sourceRoot":"","sources":["../../src/signals/addDummySignals.ts"],"names":[],"mappings":";;;AAAA,oEAAiE;AAKjE,SAAgB,eAAe,CAAC,OAAsB;IACpD,IAAI,UAAU,GAAkB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;IAEpE,IAAI,gBAAgB,GAClB,OAAO,CAAC,MAAM,CAAC,CAAC,gBAAgB,EAAE,MAAM,EAAE,EAAE;QAC1C,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,GAAG,MAAM,CAAC;QAC9B,OAAO,IAAI,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC,GAAG,gBAAgB;YAC1C,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC;YACpB,CAAC,CAAC,gBAAgB,CAAC;IACvB,CAAC,EAAE,CAAC,CAAC,GAAG,CAAC,CAAC;IACZ,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC5B,MAAM,EACJ,EAAE,EAAE,UAAU,GAAG,EAAE,EACnB,KAAK,EAAE,gBAAgB,GAAG,CAAC,gBAAgB,EAAE,CAAC,GAC/C,GAAG,MAAM,CAAC;QACX,IAAI,EAAE,YAAY,EAAE,WAAW,EAAE,GAAG,cAAc,CAChD,UAAU,EACV,
|
|
1
|
+
{"version":3,"file":"addDummySignals.js","sourceRoot":"","sources":["../../src/signals/addDummySignals.ts"],"names":[],"mappings":";;;AAAA,oEAAiE;AAKjE,SAAgB,eAAe,CAAC,OAAsB;IACpD,IAAI,UAAU,GAAkB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;IAEpE,IAAI,gBAAgB,GAClB,OAAO,CAAC,MAAM,CAAC,CAAC,gBAAgB,EAAE,MAAM,EAAE,EAAE;QAC1C,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,GAAG,MAAM,CAAC;QAC9B,OAAO,IAAI,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC,GAAG,gBAAgB;YAC1C,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC;YACpB,CAAC,CAAC,gBAAgB,CAAC;IACvB,CAAC,EAAE,CAAC,CAAC,GAAG,CAAC,CAAC;IACZ,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC5B,MAAM,EACJ,EAAE,EAAE,UAAU,GAAG,EAAE,EACnB,KAAK,EAAE,gBAAgB,GAAG,CAAC,gBAAgB,EAAE,CAAC,GAC/C,GAAG,MAAM,CAAC;QACX,IAAI,EAAE,YAAY,EAAE,WAAW,EAAE,GAAG,cAAc,CAChD,UAAU,EACV,gBAAgB,EAChB,gBAAgB,GAAG,OAAO,CAAC,MAAM,CAClC,CAAC;QAEF,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;YAAE,UAAU,CAAC,IAAI,CAAC,GAAG,WAAW,CAAC,CAAC;QAE5D,UAAU,CAAC,CAAC,CAAC,CAAC,EAAE,GAAG,YAAY,CAAC;QAChC,UAAU,CAAC,CAAC,CAAC,CAAC,KAAK,GAAG,gBAAgB,CAAC;IACzC,CAAC,CAAC,CAAC;IAEH,OAAO,UAAU,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC,CAAC;AACtD,CAAC;AA5BD,0CA4BC;AAED,SAAS,cAAc,CACrB,UAAuB,EACvB,gBAA0B,EAC1B,gBAAwB;IAExB,IAAI,WAAW,GAAkB,EAAE,CAAC;IACpC,MAAM,YAAY,GAAG,UAAU,CAAC,MAAM,CACpC,CAAC,YAAY,EAAE,SAAS,EAAE,EAAE;QAC1B,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,YAAY,EAAE,QAAQ,EAAE,GAAG,SAAS,CAAC;QACzD,IAAI,KAAK,CAAC,MAAM,KAAK,CAAC,EAAE;YACtB,IAAI,QAAQ,IAAI,YAAY,EAAE;gBAC5B,IAAI,aAAa,GAAgB,EAAE,CAAC;gBACpC,MAAM,OAAO,GAAG,mCAAgB,CAAC,OAAO,CAAC,YAAY,CAAC,CAAC;gBACvD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,EAAE,EAAE;oBAChC,gBAAgB,EAAE,CAAC;oBACnB,aAAa,CAAC,IAAI,CAAC;wBACjB,QAAQ;wBACR,KAAK,EAAE,CAAC,gBAAgB,CAAC;qBAC1B,CAAC,CAAC;oBACH,WAAW,CAAC,IAAI,CACd,YAAY,CAAC,QAAQ,EAAE,CAAC,gBAAgB,CAAC,EAAE,gBAAgB,CAAC,CAC7D,CAAC;iBACH;gBACD,YAAY,CAAC,IAAI,CAAC,GAAG,aAAa,CAAC,CAAC;aACrC;iBAAM;gBACL,YAAY,CAAC,IAAI,CAAC,SAAS,CAAC,CAAC;aAC9B;SACF;QACD,OAAO,YAAY,CAAC;IACtB,CAAC,EACD,EAAE,CACH,CAAC;IACF,OAAO,EAAE,YAAY,EAAE,WAAW,EAAE,CAAC;AACvC,CAAC;AAED,SAAS,YAAY,CACnB,QAAgB,EAChB,mBAA6B,EAC7B,gBAA0B;IAE1B,OAAO;QACL,KAAK,EAAE,MAAM;QACb,KAAK,EAAE,mBAAmB;QAC1B,EAAE,EAAE;YACF;gBACE,QAAQ;gBACR,KAAK,EAAE,gBAAgB;aACxB;SACF;KACF,CAAC;AACJ,CAAC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"get13CAssignments.js","sourceRoot":"","sources":["../../src/assignment/get13CAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;
|
|
1
|
+
{"version":3,"file":"get13CAssignments.js","sourceRoot":"","sources":["../../src/assignment/get13CAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,EAAE,iCAAiC,EAAE,MAAM,mBAAmB,CAAC;AAGtE,OAAO,EACL,aAAa,GAEd,MAAM,6BAA6B,CAAC;AAOrC,OAAO,EAAqB,gBAAgB,EAAE,MAAM,0BAA0B,CAAC;AAE/E,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAED,SAAS,gBAAgB,CAAC,MAAkB;IAC1C,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS;YAAE,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC;KAC5D;IACD,OAAO,MAAmC,CAAC;AAC7C,CAAC;AA8BD,MAAM,CAAC,KAAK,UAAU,iBAAiB,CACrC,MAAkB,EAClB,QAAkB,EAClB,UAAoC,EAAE;IAEtC,IAAI,EACF,eAAe,GAAG,EAAE,EACpB,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,iCAAiC,CAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,aAAa,CAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,aAAa,CAAC,CAAC;IACnC,MAAM,UAAU,GAAG,gBAAgB,CAAC,MAAM,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,UAAU,EAAE;QAC9B,MAAM,EAAE,EAAE,GAAG,UAAU,EAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,gBAAgB,CAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,KAAK;KACjC,CAAC,CAAC;AACL,CAAC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"get1HAssignments.js","sourceRoot":"","sources":["../../src/assignment/get1HAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;
|
|
1
|
+
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|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getAssignments.js","sourceRoot":"","sources":["../../src/assignment/getAssignments.ts"],"names":[],"mappings":"
|
|
1
|
+
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|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"buildAssignments.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/buildAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,OAAO,MAAM,aAAa,CAAC;
|
|
1
|
+
{"version":3,"file":"buildAssignments.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/buildAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,OAAO,MAAM,aAAa,CAAC;AAGlC,OAAO,EAAE,qBAAqB,EAAE,MAAM,mBAAmB,CAAC;AAO1D,OAAO,EAAE,aAAa,EAAE,MAAM,mCAAmC,CAAC;AAClE,OAAO,EAAE,aAAa,EAAE,MAAM,mCAAmC,CAAC;AAKlE,OAAO,EACL,2BAA2B,GAE5B,MAAM,+BAA+B,CAAC;AACvC,OAAO,EAAsB,WAAW,EAAE,MAAM,eAAe,CAAC;AAEhE,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AACpD,OAAO,EAAE,aAAa,EAAE,MAAM,iBAAiB,CAAC;AAEhD,MAAM,UAAU,GAAG,CAAC,CAAqB,EAAE,CAAqB,EAAE,EAAE;IAClE,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;AAC3B,CAAC,CAAC;AAEF,MAAM,SAAS,GAAG,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC;AA4CzD,SAAS,gBAAgB,CACvB,OAAsB;IAEtB,MAAM,IAAI,GAA0C;QAClD,SAAS;QACT,QAAQ;QACR,OAAO;KACR,CAAC;IACF,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,KAAK,IAAI,GAAG,IAAI,IAAI,EAAE;YACpB,IAAI,CAAC,MAAM,CAAC,GAAG,CAAC;gBAAE,MAAM,IAAI,KAAK,CAAC,YAAY,GAAG,iBAAiB,CAAC,CAAC;SACrE;KACF;AACH,CAAC;AAyBD,MAAM,CAAC,MAAM,eAAe,GAAG;IAC7B,CAAC,EAAE,CAAC,CAAW,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,eAAe,CAAC,CAAC,CAAC;IACnD,CAAC,EAAE,GAAG,EAAE,CAAC,CAAC;CACX,CAAC;AAEF,MAAM,CAAC,KAAK,UAAU,gBAAgB,CAAC,KAA2B;IAChE,MAAM,EACJ,OAAO,EACP,QAAQ,EACR,eAAe,EACf,OAAO,EACP,QAAQ,EACR,mBAAmB,GAAG,EAAE,EACxB,YAAY,EACZ,YAAY,EACZ,eAAe,EACf,iBAAiB,EACjB,WAAW,EAAE,eAAe,GAAG,EAAE,EACjC,OAAO,GACR,GAAG,KAAK,CAAC;IAEV,IAAI,eAAe,GAAG,QAAQ,CAAC;IAE/B,IAAI,KAAK,GAAqB;QAC5B,SAAS,EAAE,IAAI,OAAO,CAAC,UAAU,CAAC;QAClC,UAAU,EAAE,CAAC;KACd,CAAC;IAEF,MAAM,gBAAgB,GAAG,qBAAqB,CAAC,QAAQ,EAAE;QACvD,UAAU,EAAE,IAAI;KACjB,CAAC,CAAC;IAEH,IAAI,cAAc,GAAmB,EAAE,CAAC;IACxC,MAAM,WAAW,GAA0B,EAAE,CAAC;IAC9C,IAAI,qBAAqB,GAA2B,EAAE,CAAC;IACvD,IAAI,2BAA2B,GAAgC,EAAE,CAAC;IAElE,KAAK,MAAM,kBAAkB,IAAI,eAAe,EAAE;QAChD,KAAK,MAAM,QAAQ,IAAI,kBAAkB,EAAE;YACzC,MAAM,OAAO,GAAG,iBAAiB,CAAC,QAAQ,CAAC,CAAC;YAC5C,MAAM,gBAAgB,GAAG,eAAe,CAAC,QAAQ,CAAC,CAAC;YACnD,IAAI,EAAE,aAAa,EAAE,GAAG,gBAAgB;gBACtC,CAAC,CAAC,EAAE,aAAa,EAAE,gBAAgB,EAAE;gBACrC,CAAC,CAAC,MAAM,SAAS,CAAC,QAAQ,CAAC,CAAC,QAAQ,EAAE,OAAO,CAAC,CAAC;YAEjD,gBAAgB,CAAC,aAAa,CAAC,CAAC;YAEhC,IAAI,CAAC,WAAW,CAAC,QAAQ,CAAC;gBAAE,WAAW,CAAC,QAAQ,CAAC,GAAG,EAAE,CAAC;YAEvD,IAAI,cAAc,GAAG,CAAC,CAAC;YACvB,KAAK,IAAI,UAAU,IAAI,aAAa,EAAE;gBACpC,MAAM,KAAK,GAAG,UAAU,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;gBACnC,MAAM,KAAK,GAAG,UAAU,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;gBAClC,MAAM,YAAY,GAAG,eAAe,CAAC,QAAQ,CAAC,CAAC,QAAQ,EAAE,KAAK,CAAC,CAAC;gBAChE,cAAc,IAAI,UAAU,CAAC,OAAO,GAAG,YAAY,CAAC;gBACpD,WAAW,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,GAAG;oBAC7B,GAAG,UAAU;oBACb,UAAU,EAAE,KAAK;oBACjB,YAAY,EAAE,UAAU,CAAC,OAAO,GAAG,YAAY;oBAC/C,YAAY,EAAE,YAAY;oBAC1B,UAAU,EAAE,gBAAgB,CAAC,KAAK,CAAa;iBAChD,CAAC;aACH;YACD,KAAK,IAAI,KAAK,IAAI,WAAW,CAAC,QAAQ,CAAC,EAAE;gBACvC,WAAW,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,CAAC,YAAY,IAAI,GAAG,GAAG,cAAc,CAAC;aACnE;YACD,cAAc,CAAC,QAAQ,CAAC,GAAG;gBACzB,QAAQ,EAAE,aAAa,CAAC,MAAM;gBAC9B,YAAY,EAAE,CAAC;gBACf,mBAAmB,EAAE,mBAAmB,CAAC,QAAQ,CAAC,IAAI,CAAC;aACxD,CAAC;SACH;QAED,qBAAqB,GAAG,2BAA2B,CAAC,qBAAqB,EAAE;YACzE,eAAe;YACf,WAAW;YACX,OAAO;SACR,CAAC,CAAC;QAEH,2BAA2B,GAAG,EAAE,CAAC;QACjC,KAAK,MAAM,QAAQ,IAAI,qBAAqB,EAAE;YAC5C,2BAA2B,CAAC,QAAQ,CAAC,GAAG,MAAM,CAAC,IAAI,CACjD,qBAAqB,CAAC,QAAQ,CAAC,CAChC,CAAC;SACH;QAED,IAAI,gBAAgB,GAAG,mBAAmB,CACxC,KAAK,EACL,cAAc,EACd,kBAAkB,CACnB,CAAC;QAEF,KAAK,GAAG;YACN,SAAS,EAAE,IAAI,OAAO,CAAC,UAAU,CAAC;YAClC,UAAU,EAAE,CAAC;SACd,CAAC;QAEF,MAAM,SAAS,GAAG,IAAI,CAAC,GAAG,EAAE,CAAC;QAE7B,KAAK,IAAI,OAAO,IAAI,gBAAgB,EAAE;YACpC,WAAW,CACT;gBACE,gBAAgB,EAAE,kBAAkB;gBACpC,eAAe;gBACf,OAAO;gBACP,SAAS;gBACT,OAAO;gBACP,WAAW;gBACX,YAAY;gBACZ,YAAY;gBACZ,eAAe;gBACf,qBAAqB;gBACrB,2BAA2B;aAC5B,EACD,cAAc,EACd,OAAO,EACP,KAAK,CACN,CAAC;SACH;KACF;IACD,OAAO,mBAAmB,CAAC;QACzB,KAAK;QACL,OAAO;QACP,2BAA2B;QAC3B,OAAO;KACR,CAAC,CAAC;AACL,CAAC;AASD,SAAS,mBAAmB,CAAC,KAA+B;;IAC1D,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,2BAA2B,EAAE,OAAO,EAAE,GAAG,KAAK,CAAC;IACvE,MAAM,EAAE,SAAS,EAAE,GAAG,KAAK,CAAC;IAC5B,MAAM,WAAW,GAAQ,EAAE,CAAC;IAC5B,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,OAAO,CAAgB,CAAC;IACtD,KAAK,MAAM,QAAQ,IAAI,SAAS,EAAE;QAChC,MAAM,gBAAgB,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;QAC3C,KAAK,MAAM,QAAQ,IAAI,gBAAgB,EAAE;YACvC,IAAI,MAAM,GAAG,gBAAgB,CAAC,QAAQ,CAAC,CAAC;YACxC,KAAK,MAAM,IAAI,IAAI,MAAM,CAAC,IAAI,EAAE;gBAC9B,MAAM,QAAQ,GAAG,IAAI,CAAC,MAAM,CAAC,EAAE,CAAC;gBAChC,IAAI,WAAW,CAAC,QAAQ,CAAC;oBAAE,SAAS;gBACpC,WAAW,CAAC,IAAI,CAAC,MAAM,CAAC,EAAE,CAAC,GAAG,aAAa,CAAC,QAAQ,EAAE,OAAO,CAAC,CAAC;aAChE;SACF;KACF;IAED,MAAM,MAAM,GAAG,EAAE,CAAC;IAClB,KAAK,IAAI,QAAQ,IAAI,SAAS,CAAC,QAAQ,EAAE;QACvC,MAAM,aAAa,GAAG,IAAI,CAAC,KAAK,CAC9B,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CACA,CAAC;QAC1B,MAAM,EAAE,UAAU,EAAE,KAAK,EAAE,GAAG,QAAQ,CAAC;QACvC,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,UAAU,CAAgB,CAAC;QACzD,KAAK,MAAM,QAAQ,IAAI,SAAS,EAAE;YAChC,MAAM,gBAAgB,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;YAC3C,MAAM,sBAAsB,GAAG,UAAU,CAAC,QAAQ,CAAC,CAAC;YACpD,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,sBAAsB,CAAC,MAAM,EAAE,KAAK,EAAE,EAAE;gBAClE,MAAM,QAAQ,GAAG,sBAAsB,CAAC,KAAK,CAAC,CAAC;gBAE/C,IAAI,QAAQ,KAAK,GAAG,IAAI,CAAC,QAAQ;oBAAE,SAAS;gBAE5C,MAAM,MAAM,GAAG,gBAAgB,CAAC,QAAQ,CAAC,CAAC;gBAC1C,MAAM,KAAK,GAAG,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|
package/lib-esm/index.js
CHANGED
|
@@ -21,6 +21,7 @@ export * from './signals/signalsToXY';
|
|
|
21
21
|
export * from './signals/signals2DToZ';
|
|
22
22
|
export * from './signals/optimizeSignals';
|
|
23
23
|
export * from './signals/signalsToFID';
|
|
24
|
+
export * from './signal/signalJoinCouplings';
|
|
24
25
|
export * from './utilities/resurrect';
|
|
25
26
|
export * from './utilities/rangeFromSignal';
|
|
26
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,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mBAAmB,CAAC;AAClC,cAAc,kBAAkB,CAAC;AAEjC,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,gCAAgC,CAAC;AAE/C,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;
|
|
1
|
+
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mBAAmB,CAAC;AAClC,cAAc,kBAAkB,CAAC;AAEjC,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,gCAAgC,CAAC;AAE/C,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,8BAA8B,CAAC;AAE7C,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AAEzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AAEtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAE3C,cAAc,2BAA2B,CAAC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,wBAAwB,EAAE,MAAM,mBAAmB,CAAC;AAG7D,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,cAAc,EAAE,MAAM,wBAAwB,CAAC;AAmDxD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,UAAU,CAC9B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,IAAI,EACF,IAAI,GAAG,GAAG,EACV,EAAE,GAAG,GAAG,EACR,SAAS,GAAG,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG,EAAE,GACpB,GAAG,OAAO,CAAC;IAEZ,MAAM,MAAM,GAAG,wBAAwB,CAAC,QAAQ,CAAC,CAAC;IAElD,MAAM,WAAW,GAAG,MAAM,cAAc,CACtC,IAAI,EACJ,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,MAAM,WAAW,GAAG,MAAM,cAAc,CACtC,EAAE,EACF,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,EAAE;QAChC,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;KACnD;IAED,WAAW,GAAG;QACZ,CAAC,EAAE,WAAW;QACd,CAAC,EAAE,WAAW;KACf,CAAC;IAEF,MAAM,EAAE,OAAO,EAAE,GAAG,WAAW,CAAC;IAEhC,MAAM,OAAO,GAAQ;QACnB,MAAM,EAAE,WAAW,CAAC,CAAC;QACrB,MAAM,EAAE,WAAW,CAAC,CAAC;KACtB,CAAC;IAEF,OAAO,CAAC,IAAI,GAAG,MAAM,WAAW,CAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,WAAW,CAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,WAAW,CAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IAEH,KAAK,MAAM,GAAG,IAAI,OAAO,EAAE;QACzB,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,CAAC;QAC5B,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;KAC5B;IAED,OAAO;QACL,OAAO;QACP,MAAM;QACN,GAAG,OAAO;KACX,CAAC;AACJ,CAAC"}
|
|
@@ -1,21 +1,10 @@
|
|
|
1
1
|
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
|
-
import fetch from 'cross-fetch';
|
|
3
2
|
import { getDiastereotopicAtomIDs } from 'openchemlib-utils';
|
|
4
3
|
import { setIDs } from '../peaks/util/setIDs';
|
|
5
4
|
import { signalsToRanges } from '../signals/signalsToRanges';
|
|
6
5
|
import { fetchPrediction } from './utils/fetchPrediction';
|
|
7
6
|
import { getFilteredIDiaIDs } from './utils/getFilteredIDiaIDs';
|
|
8
7
|
import { queryByHose } from './utils/queryByHOSE';
|
|
9
|
-
const cache = {};
|
|
10
|
-
async function loadDB(url = 'https://www.lactame.com/lib/nmr-processing-data/20210711/carbon.js') {
|
|
11
|
-
if (cache[url]) {
|
|
12
|
-
return cache[url];
|
|
13
|
-
}
|
|
14
|
-
const response = await fetch(url);
|
|
15
|
-
const database = await response.json();
|
|
16
|
-
cache[url] = database;
|
|
17
|
-
return database;
|
|
18
|
-
}
|
|
19
8
|
function checkFromPrediction(signal) {
|
|
20
9
|
if (!signal.atoms)
|
|
21
10
|
throw new Error('There is not atoms');
|
|
@@ -29,12 +18,20 @@ function checkFromPrediction(signal) {
|
|
|
29
18
|
* @returns {Promise<object>} - object with molfile, diaIDs, signals, joined signals by diaIDs and ranges.
|
|
30
19
|
*/
|
|
31
20
|
export async function predictCarbon(molecule, options = {}) {
|
|
32
|
-
|
|
33
|
-
|
|
34
|
-
|
|
21
|
+
if (molecule.getAllAtoms() === 0) {
|
|
22
|
+
return {
|
|
23
|
+
molfile: molecule.toMolfile(),
|
|
24
|
+
nucleus: '13C',
|
|
25
|
+
diaIDs: [],
|
|
26
|
+
joinedSignals: [],
|
|
27
|
+
signals: [],
|
|
28
|
+
ranges: [],
|
|
29
|
+
molecule,
|
|
30
|
+
};
|
|
35
31
|
}
|
|
32
|
+
let { database, webserviceURL = 'https://nmr-prediction.service.zakodium.com/v1/predict/carbon', diaIDs = getDiastereotopicAtomIDs(molecule), } = options;
|
|
36
33
|
if (!database)
|
|
37
|
-
|
|
34
|
+
return fetchPrediction(molecule, { webserviceURL });
|
|
38
35
|
if (!database) {
|
|
39
36
|
throw new Error('There is not a database');
|
|
40
37
|
}
|
|
@@ -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;
|
|
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,wBAAwB,EAAE,MAAM,mBAAmB,CAAC;AAE7D,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,EAAc,WAAW,EAAE,MAAM,qBAAqB,CAAC;AA8B9D,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,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC,EAAE;QAChC,OAAO;YACL,OAAO,EAAE,QAAQ,CAAC,SAAS,EAAE;YAC7B,OAAO,EAAE,KAAK;YACd,MAAM,EAAE,EAAE;YACV,aAAa,EAAE,EAAE;YACjB,OAAO,EAAE,EAAE;YACX,MAAM,EAAE,EAAE;YACV,QAAQ;SACT,CAAC;KACH;IAED,IAAI,EACF,QAAQ,EACR,aAAa,GAAG,+DAA+D,EAC/E,MAAM,GAAG,wBAAwB,CAAC,QAAQ,CAAC,GAC5C,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ;QAAE,OAAO,eAAe,CAAC,QAAQ,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;IAEnE,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,EAAE,YAAY,EAAE,OAAO,EAAE,GAAG,kBAAkB,CAAC,QAAQ,EAAE;QAC7D,aAAa;QACb,MAAM;KACP,CAAC,CAAC;IAEH,IAAI,WAAW,GAAG,WAAW,CAAC,YAAY,EAAE,QAAQ,EAAE;QACpD,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;QACP,OAAO,EAAE,KAAK;QACd,MAAM;QACN,aAAa;QACb,OAAO;QACP,MAAM,EAAE,eAAe,CAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,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,IAAI,aAAa,GAA8C,EAAE,CAAC;IAClE,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,IAAI,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC7B,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"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAChD,OAAO,KAAK,MAAM,aAAa,CAAC;AAChC,OAAO,QAAQ,MAAM,WAAW,CAAC;
|
|
1
|
+
{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAChD,OAAO,KAAK,MAAM,aAAa,CAAC;AAChC,OAAO,QAAQ,MAAM,WAAW,CAAC;AAEjC,OAAO,EACL,iCAAiC,EACjC,qBAAqB,EACrB,wBAAwB,GACzB,MAAM,mBAAmB,CAAC;AAG3B,OAAO,EAAE,WAAW,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAsB7D,MAAM,CAAC,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,QAAQ,GAAG,QAAQ,CAAC,cAAc,EAAE,CAAC;IACrC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,iCAAiC,CAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,MAAM,CAAC;IACX,IAAI,KAAK,EAAE;QACT,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC;KACzB;IACD,IAAI,MAAM,KAAK,SAAS,EAAE;QACxB,MAAM,QAAQ,GAAG,IAAI,QAAQ,EAAE,CAAC;QAChC,QAAQ,CAAC,MAAM,CAAC,SAAS,EAAE,OAAO,CAAC,CAAC;QACpC,MAAM,QAAQ,GAAG,MAAM,KAAK,CAAC,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,OAAO,EAAE,MAAM,CAAC,CAAC;SACxB;KACF;IAED,MAAM,EAAE,MAAM,GAAG,wBAAwB,CAAC,QAAQ,CAAC,EAAE,GAAG,OAAO,CAAC;IAChE,MAAM,OAAO,GAAG,YAAY,CAAC,MAAM,EAAE,QAAQ,EAAE,MAAM,CAAC,CAAC;IACvD,MAAM,aAAa,GAAG,WAAW,CAAC,OAAO,CAAC,CAAC;IAC3C,OAAO;QACL,OAAO;QACP,MAAM;QACN,OAAO,EAAE,IAAI;QACb,aAAa;QACb,OAAO;QACP,MAAM,EAAE,eAAe,CAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAED,SAAS,YAAY,CACnB,MAAc,EACd,QAAkB,EAClB,MAAgB;IAEhB,IAAI,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC;QAAE,OAAO,EAAE,CAAC;IAC5C,IAAI,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;QAC1B,MAAM,KAAK,CAAC,wBAAwB,MAAM,EAAE,CAAC,CAAC;KAC/C;IACD,IAAI,cAAc,GAAG,qBAAqB,CAAC,QAAQ,EAAE,EAAE,UAAU,EAAE,IAAI,EAAE,CAAC,CAAC;IAC3E,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IACtD,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;QACtB,IAAI,MAAM,GAAa,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QACxC,IAAI,SAAS,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAChC,IAAI,IAAI,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;QACjC,IAAI,MAAM,GAAgB;YACxB,EAAE,EAAE,UAAU,EAAE;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,IAAI,MAAM,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YACtC,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"}
|
|
@@ -9,6 +9,9 @@ export async function fetchPrediction(molecule, options) {
|
|
|
9
9
|
body: JSON.stringify({ molfile: molecule.toMolfile() }),
|
|
10
10
|
method: 'POST',
|
|
11
11
|
});
|
|
12
|
+
if (response.status >= 400) {
|
|
13
|
+
throw new Error(response.statusText);
|
|
14
|
+
}
|
|
12
15
|
const prediction = (await response.json()).data;
|
|
13
16
|
prediction.molecule = molecule
|
|
14
17
|
.getOCL()
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"fetchPrediction.js","sourceRoot":"","sources":["../../../src/prediction/utils/fetchPrediction.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,KAAK,EAAE,MAAM,aAAa,CAAC;AASpC,MAAM,CAAC,KAAK,UAAU,eAAe,CACnC,QAAkB,EAClB,OAA+B;IAE/B,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAClC,MAAM,QAAQ,GAAG,MAAM,KAAK,CAAC,aAAa,EAAE;QAC1C,OAAO,EAAE;YACP,MAAM,EAAE,kBAAkB;YAC1B,cAAc,EAAE,kBAAkB;SACnC;QACD,IAAI,EAAE,IAAI,CAAC,SAAS,CAAC,EAAE,OAAO,EAAE,QAAQ,CAAC,SAAS,EAAE,EAAE,CAAC;QACvD,MAAM,EAAE,MAAM;KACf,CAAC,CAAC;
|
|
1
|
+
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|
+
{"version":3,"file":"rangesToXY.js","sourceRoot":"","sources":["../../src/ranges/rangesToXY.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,eAAe,EAAE,MAAM,uBAAuB,CAAC;AACxD,OAAO,EAAE,iBAAiB,EAAE,MAAM,oBAAoB,CAAC;AAGvD,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAqC7D,SAAS,eAAe,CACtB,MAAkB;IAElB,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,CAAC,KAAK,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,uBAAuB,CAAC,CAAC;KAC9D;AACH,CAAC;AAED,MAAM,aAAa,GAAG,CAAC,OAAO,GAAG,EAAE,EAAE,EAAE;IACrC,QAAQ,OAAO,CAAC,WAAW,EAAE,EAAE;QAC7B,KAAK,KAAK;YACR,OAAO,EAAE,IAAI,EAAE,CAAC,CAAC,EAAE,EAAE,EAAE,GAAG,EAAE,CAAC;QAC/B;YACE,OAAO,EAAE,IAAI,EAAE,CAAC,GAAG,EAAE,EAAE,EAAE,IAAI,EAAE,CAAC;KACnC;AACH,CAAC,CAAC;AAEF,MAAM,UAAU,UAAU,CACxB,MAAkB,EAClB,UAAe,EAAE;IAEjB,eAAe,CAAC,MAAM,CAAC,CAAC;IACxB,IAAI,EACF,SAAS,GAAG,GAAG,EACf,SAAS,GAAG,CAAC,EACb,QAAQ,GAAG,EAAE,GAAG,IAAI,EACpB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,GAC7B,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,CAAC,CAAc,EAAE,CAAc,EAAE,EAAE;QACrD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;SACd;IACH,CAAC,CAAC;IAEF,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,SAAS,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC;IAChD,MAAM,eAAe,GAAG;QACtB,EAAE;QACF,IAAI;QACJ,QAAQ;QACR,KAAK;QACL,SAAS;QACT,SAAS;KACV,CAAC;IAEF,IAAI,QAAQ,GAAgB,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IACvD,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,EAAE,WAAW,EAAE,OAAO,GAAG,EAAE,EAAE,GAAG,KAAK,CAAC;QAC5C,MAAM,EAAE,YAAY,EAAE,eAAe,GAAG,EAAE,EAAE,GAAG,KAAK,CAAC;QACrD,IAAI,eAAe,KAAK,GAAG,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;YACjD,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,KAAK,CAAC;YAC3B,OAAO,CAAC,IAAI,CAAC;gBACX,KAAK,EAAE,CAAC,IAAI,GAAG,EAAE,CAAC,GAAG,CAAC;gBACtB,YAAY,EAAE,GAAG;aAClB,CAAC,CAAC;SACJ;QACD,IAAI,aAAa,GAAgB,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;QAC5D,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;YAC5B,MAAM,EAAE,YAAY,EAAE,GAAG,MAAM,CAAC;YAChC,IAAI,cAAc,GAChB,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,MAAM;gBACrE,CAAC,CAAC,4BAA4B,CAAC,CAAC,MAAM,CAAC,EAAE,eAAe,CAAC,CAAC,CAAC;gBAC3D,CAAC,CAAC,eAAe,CAAC,CAAC,MAAM,CAAC,EAAE,eAAe,CAAC,CAAC,CAAC,CAAC;YACnD,iBAAiB,CAAC,cAAc,EAAE,CAAC,MAAM,CAAC,CAAC,CAAC;YAC5C,WAAW,CAAC,aAAa,EAAE,cAAc,CAAC,CAAC;SAC5C;QACD,IAAI,KAAK,CAAC,WAAW,EAAE;YACrB,iBAAiB,CAAC,aAAa,EAAE,OAAO,EAAE,EAAE,WAAW,EAAE,CAAC,CAAC;SAC5D;QACD,WAAW,CAAC,QAAQ,EAAE,aAAa,CAAC,CAAC;KACtC;IAED,OAAO;QACL,CAAC,EAAE,eAAe,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,CAAC;QAChD,CAAC,EAAE,QAAQ;KACZ,CAAC;AACJ,CAAC;AAED,SAAS,4BAA4B,CACnC,OAAsB,EACtB,UAAe,EAAE;IAEjB,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IACzC,MAAM,iBAAiB,GAAG,IAAI,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAEzD,MAAM,UAAU,GAAG,CAAC,SAAS,GAAG,CAAC,CAAC,GAAG,SAAS,CAAC;IAC/C,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,MAAM,EAAE,YAAY,EAAE,KAAK,EAAE,WAAW,GAAG,CAAC,EAAE,GAAG,MAAM,CAAC;QACxD,IAAI,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,MAAM,EAAE;YACnD,iBAAiB,CAAC,OAAO,CAAC;gBACxB,CAAC,EAAE,KAAK;gBACR,CAAC,EAAE,WAAW;gBACd,KAAK,EAAE,UAAU;aAClB,CAAC,CAAC;SACJ;aAAM;YACL,MAAM,KAAK,GAAG,gBAAgB,CAAC,KAAK,EAAE;gBACpC,SAAS;gBACT,SAAS;aACV,CAAC,CAAC;YACH,iBAAiB,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC;SACnC;KACF;IACD,OAAO,iBAAiB,CAAC,WAAW,EAAE,CAAC;AACzC,CAAC;AAED,SAAS,gBAAgB,CAAC,KAAa,EAAE,OAAY;IACnD,MAAM,EACJ,SAAS,EACT,SAAS,EACT,WAAW,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,GAChD,GAAG,OAAO,CAAC;IAEZ,MAAM,YAAY,GAAG,SAAS,GAAG,SAAS,CAAC;IAC3C,MAAM,iBAAiB,GAAG,YAAY,GAAG,GAAG,CAAC;IAE7C,MAAM,KAAK,GAAG,EAAE,CAAC;IACjB,MAAM,iBAAiB,GACrB,KAAK,GAAG,CAAC,iBAAiB,GAAG,WAAW,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC;IACvD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,WAAW,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC3C,KAAK,CAAC,IAAI,CAAC;YACT,CAAC,EAAE,iBAAiB,GAAG,iBAAiB,GAAG,CAAC;YAC5C,CAAC,EAAE,WAAW,CAAC,CAAC,CAAC;YACjB,KAAK,EAAE,YAAY;SACpB,CAAC,CAAC;KACJ;IAED,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,iBAAiB,CACxB,QAAqB,EACrB,OAAsB,EACtB,UAAe,EAAE;IAEjB,MAAM,EACJ,WAAW,GAAG,OAAO,CAAC,MAAM,CAAC,CAAC,GAAG,EAAE,MAAM,EAAE,EAAE;QAC3C,MAAM,EAAE,WAAW,GAAG,CAAC,EAAE,GAAG,MAAM,CAAC;QACnC,OAAO,GAAG,GAAG,WAAW,CAAC;IAC3B,CAAC,EAAE,CAAC,CAAC,GACN,GAAG,OAAO,CAAC;IACZ,MAAM,GAAG,GAAI,QAAyB,CAAC,MAAM,CAC3C,CAAC,GAAW,EAAE,OAAe,EAAE,EAAE,CAAC,GAAG,GAAG,OAAO,EAC/C,CAAC,CACF,CAAC;IAEF,IAAI,GAAG,KAAK,CAAC,EAAE;QACb,MAAM,KAAK,GAAG,CAAC,WAAW,GAAG,GAAG,CAAC,GAAG,GAAG,CAAC;QACxC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACxC,QAAQ,CAAC,CAAC,CAAC,IAAI,KAAK,CAAC;SACtB;KACF;AACH,CAAC;AAED,SAAS,SAAS,CAAC,MAAkB,EAAE,OAAY;IACjD,MAAM,EAAE,IAAI,EAAE,WAAW,EAAE,EAAE,EAAE,SAAS,EAAE,GAAG,aAAa,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC;IAE5E,IAAI,UAAU,GAAG,MAAM,CAAC,gBAAgB,CAAC;IACzC,IAAI,QAAQ,GAAG,MAAM,CAAC,gBAAgB,CAAC;IACvC,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,KAAK,MAAM,MAAM,IAAI,KAAK,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,UAAU,GAAG,MAAM,CAAC,KAAK;gBAAE,UAAU,GAAG,MAAM,CAAC,KAAK,CAAC;YACzD,IAAI,QAAQ,GAAG,MAAM,CAAC,KAAK;gBAAE,QAAQ,GAAG,MAAM,CAAC,KAAK,CAAC;SACtD;KACF;IAED,MAAM,EACJ,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,GAAG,GAAG,EAAE,WAAW,CAAC,EAC9C,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,GAAG,GAAG,EAAE,SAAS,CAAC,GACzC,GAAG,OAAO,CAAC;IAEZ,OAAO,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC;AACtB,CAAC"}
|
|
@@ -9,7 +9,7 @@ export function addDummySignals(signals) {
|
|
|
9
9
|
}, 0) + 1;
|
|
10
10
|
signals.forEach((signal, s) => {
|
|
11
11
|
const { js: jCouplings = [], atoms: signalAssignment = [nextAtomToAssign++], } = signal;
|
|
12
|
-
let { newCouplings, tempSignals } = checkCouplings(jCouplings,
|
|
12
|
+
let { newCouplings, tempSignals } = checkCouplings(jCouplings, signalAssignment, nextAtomToAssign + signals.length);
|
|
13
13
|
if (tempSignals.length > 0)
|
|
14
14
|
newSignals.push(...tempSignals);
|
|
15
15
|
newSignals[s].js = newCouplings;
|
|
@@ -17,7 +17,7 @@ export function addDummySignals(signals) {
|
|
|
17
17
|
});
|
|
18
18
|
return newSignals.sort((a, b) => a.delta - b.delta);
|
|
19
19
|
}
|
|
20
|
-
function checkCouplings(jCouplings,
|
|
20
|
+
function checkCouplings(jCouplings, signalAssignment, nextAtomToAssign) {
|
|
21
21
|
let tempSignals = [];
|
|
22
22
|
const newCouplings = jCouplings.reduce((newCouplings, jCoupling) => {
|
|
23
23
|
const { atoms = [], multiplicity, coupling } = jCoupling;
|
|
@@ -33,6 +33,7 @@ function checkCouplings(jCouplings, signals, signalAssignment, nextAtomToAssign)
|
|
|
33
33
|
});
|
|
34
34
|
tempSignals.push(formatSignal(coupling, [nextAtomToAssign], signalAssignment));
|
|
35
35
|
}
|
|
36
|
+
newCouplings.push(...tempCouplings);
|
|
36
37
|
}
|
|
37
38
|
else {
|
|
38
39
|
newCouplings.push(jCoupling);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"addDummySignals.js","sourceRoot":"","sources":["../../src/signals/addDummySignals.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AAKjE,MAAM,UAAU,eAAe,CAAC,OAAsB;IACpD,IAAI,UAAU,GAAkB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;IAEpE,IAAI,gBAAgB,GAClB,OAAO,CAAC,MAAM,CAAC,CAAC,gBAAgB,EAAE,MAAM,EAAE,EAAE;QAC1C,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,GAAG,MAAM,CAAC;QAC9B,OAAO,IAAI,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC,GAAG,gBAAgB;YAC1C,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC;YACpB,CAAC,CAAC,gBAAgB,CAAC;IACvB,CAAC,EAAE,CAAC,CAAC,GAAG,CAAC,CAAC;IACZ,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC5B,MAAM,EACJ,EAAE,EAAE,UAAU,GAAG,EAAE,EACnB,KAAK,EAAE,gBAAgB,GAAG,CAAC,gBAAgB,EAAE,CAAC,GAC/C,GAAG,MAAM,CAAC;QACX,IAAI,EAAE,YAAY,EAAE,WAAW,EAAE,GAAG,cAAc,CAChD,UAAU,EACV,
|
|
1
|
+
{"version":3,"file":"addDummySignals.js","sourceRoot":"","sources":["../../src/signals/addDummySignals.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AAKjE,MAAM,UAAU,eAAe,CAAC,OAAsB;IACpD,IAAI,UAAU,GAAkB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;IAEpE,IAAI,gBAAgB,GAClB,OAAO,CAAC,MAAM,CAAC,CAAC,gBAAgB,EAAE,MAAM,EAAE,EAAE;QAC1C,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,GAAG,MAAM,CAAC;QAC9B,OAAO,IAAI,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC,GAAG,gBAAgB;YAC1C,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC;YACpB,CAAC,CAAC,gBAAgB,CAAC;IACvB,CAAC,EAAE,CAAC,CAAC,GAAG,CAAC,CAAC;IACZ,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC5B,MAAM,EACJ,EAAE,EAAE,UAAU,GAAG,EAAE,EACnB,KAAK,EAAE,gBAAgB,GAAG,CAAC,gBAAgB,EAAE,CAAC,GAC/C,GAAG,MAAM,CAAC;QACX,IAAI,EAAE,YAAY,EAAE,WAAW,EAAE,GAAG,cAAc,CAChD,UAAU,EACV,gBAAgB,EAChB,gBAAgB,GAAG,OAAO,CAAC,MAAM,CAClC,CAAC;QAEF,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;YAAE,UAAU,CAAC,IAAI,CAAC,GAAG,WAAW,CAAC,CAAC;QAE5D,UAAU,CAAC,CAAC,CAAC,CAAC,EAAE,GAAG,YAAY,CAAC;QAChC,UAAU,CAAC,CAAC,CAAC,CAAC,KAAK,GAAG,gBAAgB,CAAC;IACzC,CAAC,CAAC,CAAC;IAEH,OAAO,UAAU,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC,CAAC;AACtD,CAAC;AAED,SAAS,cAAc,CACrB,UAAuB,EACvB,gBAA0B,EAC1B,gBAAwB;IAExB,IAAI,WAAW,GAAkB,EAAE,CAAC;IACpC,MAAM,YAAY,GAAG,UAAU,CAAC,MAAM,CACpC,CAAC,YAAY,EAAE,SAAS,EAAE,EAAE;QAC1B,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,YAAY,EAAE,QAAQ,EAAE,GAAG,SAAS,CAAC;QACzD,IAAI,KAAK,CAAC,MAAM,KAAK,CAAC,EAAE;YACtB,IAAI,QAAQ,IAAI,YAAY,EAAE;gBAC5B,IAAI,aAAa,GAAgB,EAAE,CAAC;gBACpC,MAAM,OAAO,GAAG,gBAAgB,CAAC,OAAO,CAAC,YAAY,CAAC,CAAC;gBACvD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,EAAE,EAAE;oBAChC,gBAAgB,EAAE,CAAC;oBACnB,aAAa,CAAC,IAAI,CAAC;wBACjB,QAAQ;wBACR,KAAK,EAAE,CAAC,gBAAgB,CAAC;qBAC1B,CAAC,CAAC;oBACH,WAAW,CAAC,IAAI,CACd,YAAY,CAAC,QAAQ,EAAE,CAAC,gBAAgB,CAAC,EAAE,gBAAgB,CAAC,CAC7D,CAAC;iBACH;gBACD,YAAY,CAAC,IAAI,CAAC,GAAG,aAAa,CAAC,CAAC;aACrC;iBAAM;gBACL,YAAY,CAAC,IAAI,CAAC,SAAS,CAAC,CAAC;aAC9B;SACF;QACD,OAAO,YAAY,CAAC;IACtB,CAAC,EACD,EAAE,CACH,CAAC;IACF,OAAO,EAAE,YAAY,EAAE,WAAW,EAAE,CAAC;AACvC,CAAC;AAED,SAAS,YAAY,CACnB,QAAgB,EAChB,mBAA6B,EAC7B,gBAA0B;IAE1B,OAAO;QACL,KAAK,EAAE,MAAM;QACb,KAAK,EAAE,mBAAmB;QAC1B,EAAE,EAAE;YACF;gBACE,QAAQ;gBACR,KAAK,EAAE,gBAAgB;aACxB;SACF;KACF,CAAC;AACJ,CAAC"}
|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
|
-
import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
|
|
3
2
|
import { Molecule } from 'openchemlib/full';
|
|
3
|
+
import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
|
|
4
4
|
|
|
5
5
|
import { NMRRange, NMRRangeWithIntegration } from '..';
|
|
6
6
|
import {
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
|
-
import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
|
|
3
2
|
import { Molecule } from 'openchemlib/full';
|
|
3
|
+
import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
|
|
4
4
|
|
|
5
5
|
import { NMRRange } from '..';
|
|
6
6
|
import {
|
|
@@ -1,5 +1,5 @@
|
|
|
1
|
-
import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
|
|
2
1
|
import { Molecule } from 'openchemlib/full';
|
|
2
|
+
import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
|
|
3
3
|
|
|
4
4
|
import { NMRSignal1D } from '..';
|
|
5
5
|
import type { PredictCarbonOptions } from '../prediction/predictCarbon';
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import TreeSet from 'ml-tree-set';
|
|
2
2
|
import { Values } from 'nmr-correlation';
|
|
3
|
-
import { getConnectivityMatrix } from 'openchemlib-utils';
|
|
4
3
|
import { Molecule } from 'openchemlib/full';
|
|
4
|
+
import { getConnectivityMatrix } from 'openchemlib-utils';
|
|
5
5
|
|
|
6
6
|
import {
|
|
7
7
|
NMRSignal1D,
|
package/src/index.ts
CHANGED
|
@@ -26,6 +26,7 @@ export * from './signals/signalsToXY';
|
|
|
26
26
|
export * from './signals/signals2DToZ';
|
|
27
27
|
export * from './signals/optimizeSignals';
|
|
28
28
|
export * from './signals/signalsToFID';
|
|
29
|
+
export * from './signal/signalJoinCouplings';
|
|
29
30
|
|
|
30
31
|
export * from './utilities/resurrect';
|
|
31
32
|
export * from './utilities/rangeFromSignal';
|
|
@@ -1,5 +1,5 @@
|
|
|
1
|
-
import { getDiastereotopicAtomIDs } from 'openchemlib-utils';
|
|
2
1
|
import type { Molecule } from 'openchemlib/full';
|
|
2
|
+
import { getDiastereotopicAtomIDs } from 'openchemlib-utils';
|
|
3
3
|
|
|
4
4
|
import type { Prediction1D } from './Prediction1D';
|
|
5
5
|
import { predictCOSY } from './predictCOSY';
|
|
@@ -1,7 +1,6 @@
|
|
|
1
1
|
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
|
-
import fetch from 'cross-fetch';
|
|
3
|
-
import { getDiastereotopicAtomIDs } from 'openchemlib-utils';
|
|
4
2
|
import type { Molecule } from 'openchemlib/full';
|
|
3
|
+
import { getDiastereotopicAtomIDs } from 'openchemlib-utils';
|
|
5
4
|
|
|
6
5
|
import { setIDs } from '../peaks/util/setIDs';
|
|
7
6
|
import type { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
@@ -14,25 +13,7 @@ import { fetchPrediction } from './utils/fetchPrediction';
|
|
|
14
13
|
import { getFilteredIDiaIDs } from './utils/getFilteredIDiaIDs';
|
|
15
14
|
import { Prediction, queryByHose } from './utils/queryByHOSE';
|
|
16
15
|
|
|
17
|
-
const cache: { [key: string]: DataBaseStructure } = {};
|
|
18
|
-
|
|
19
|
-
async function loadDB(
|
|
20
|
-
url = 'https://www.lactame.com/lib/nmr-processing-data/20210711/carbon.js',
|
|
21
|
-
) {
|
|
22
|
-
if (cache[url]) {
|
|
23
|
-
return cache[url];
|
|
24
|
-
}
|
|
25
|
-
const response = await fetch(url);
|
|
26
|
-
const database: DataBaseStructure = await response.json();
|
|
27
|
-
cache[url] = database;
|
|
28
|
-
return database;
|
|
29
|
-
}
|
|
30
|
-
|
|
31
16
|
export interface PredictCarbonOptions {
|
|
32
|
-
/**
|
|
33
|
-
* URL pointing to a database in json format
|
|
34
|
-
*/
|
|
35
|
-
url?: string;
|
|
36
17
|
/**
|
|
37
18
|
* custom database, each entry in the levels should has
|
|
38
19
|
* an array as value [median] or [median, mean, sd, min, max, nb] for statistic purpose.
|
|
@@ -76,18 +57,25 @@ export async function predictCarbon(
|
|
|
76
57
|
molecule: Molecule,
|
|
77
58
|
options: PredictCarbonOptions = {},
|
|
78
59
|
): Promise<Prediction1D> {
|
|
60
|
+
if (molecule.getAllAtoms() === 0) {
|
|
61
|
+
return {
|
|
62
|
+
molfile: molecule.toMolfile(),
|
|
63
|
+
nucleus: '13C',
|
|
64
|
+
diaIDs: [],
|
|
65
|
+
joinedSignals: [],
|
|
66
|
+
signals: [],
|
|
67
|
+
ranges: [],
|
|
68
|
+
molecule,
|
|
69
|
+
};
|
|
70
|
+
}
|
|
71
|
+
|
|
79
72
|
let {
|
|
80
|
-
url,
|
|
81
73
|
database,
|
|
82
|
-
webserviceURL,
|
|
74
|
+
webserviceURL = 'https://nmr-prediction.service.zakodium.com/v1/predict/carbon',
|
|
83
75
|
diaIDs = getDiastereotopicAtomIDs(molecule),
|
|
84
76
|
} = options;
|
|
85
77
|
|
|
86
|
-
if (
|
|
87
|
-
return fetchPrediction(molecule, { webserviceURL });
|
|
88
|
-
}
|
|
89
|
-
|
|
90
|
-
if (!database) database = await loadDB(url);
|
|
78
|
+
if (!database) return fetchPrediction(molecule, { webserviceURL });
|
|
91
79
|
|
|
92
80
|
if (!database) {
|
|
93
81
|
throw new Error('There is not a database');
|
|
@@ -1,12 +1,12 @@
|
|
|
1
1
|
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
2
|
import fetch from 'cross-fetch';
|
|
3
3
|
import FormData from 'form-data';
|
|
4
|
+
import type { Molecule } from 'openchemlib/full';
|
|
4
5
|
import {
|
|
5
6
|
addDiastereotopicMissingChirality,
|
|
6
7
|
getConnectivityMatrix,
|
|
7
8
|
getDiastereotopicAtomIDs,
|
|
8
9
|
} from 'openchemlib-utils';
|
|
9
|
-
import type { Molecule } from 'openchemlib/full';
|
|
10
10
|
|
|
11
11
|
import type { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
12
12
|
import { signalsJoin } from '../signals/signalsJoin';
|
|
@@ -20,7 +20,12 @@ export async function fetchPrediction(
|
|
|
20
20
|
body: JSON.stringify({ molfile: molecule.toMolfile() }),
|
|
21
21
|
method: 'POST',
|
|
22
22
|
});
|
|
23
|
+
|
|
24
|
+
if (response.status >= 400) {
|
|
25
|
+
throw new Error(response.statusText);
|
|
26
|
+
}
|
|
23
27
|
const prediction = (await response.json()).data;
|
|
28
|
+
|
|
24
29
|
prediction.molecule = molecule
|
|
25
30
|
.getOCL()
|
|
26
31
|
.Molecule.fromMolfile(prediction.molfile);
|
|
@@ -1,10 +1,10 @@
|
|
|
1
|
+
import type { Molecule } from 'openchemlib/full';
|
|
1
2
|
import {
|
|
2
3
|
getHoseCodesFromDiastereotopicID,
|
|
3
4
|
addDiastereotopicMissingChirality,
|
|
4
5
|
groupDiastereotopicAtomIDs,
|
|
5
6
|
} from 'openchemlib-utils';
|
|
6
7
|
import type { GroupDiastereotopicAtomIDs } from 'openchemlib-utils';
|
|
7
|
-
import type { Molecule } from 'openchemlib/full';
|
|
8
8
|
|
|
9
9
|
export interface GroupDiaIDsWithHose extends GroupDiastereotopicAtomIDs {
|
|
10
10
|
hose: string[];
|
|
@@ -1,6 +1,7 @@
|
|
|
1
1
|
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
2
|
import { agnes, Cluster } from 'ml-hclust';
|
|
3
3
|
import { Matrix } from 'ml-matrix';
|
|
4
|
+
import { Molecule } from 'openchemlib/full';
|
|
4
5
|
import {
|
|
5
6
|
getGroupedDiastereotopicAtomIDs,
|
|
6
7
|
getPathsInfo,
|
|
@@ -11,7 +12,6 @@ import type {
|
|
|
11
12
|
GroupDiastereotopicAtomIDs,
|
|
12
13
|
PathInfo,
|
|
13
14
|
} from 'openchemlib-utils';
|
|
14
|
-
import { Molecule } from 'openchemlib/full';
|
|
15
15
|
|
|
16
16
|
import { setIDs } from '../../peaks/util/setIDs';
|
|
17
17
|
import type { NMRSignal1D } from '../../signals/NMRSignal1D';
|
package/src/ranges/rangesToXY.ts
CHANGED
|
@@ -37,8 +37,7 @@ export interface RangeToXYOptions {
|
|
|
37
37
|
*/
|
|
38
38
|
nbPoints: number;
|
|
39
39
|
/**
|
|
40
|
-
* options of signals.
|
|
41
|
-
* @default { kind: 'gaussian' }
|
|
40
|
+
* options of signals. default { kind: 'gaussian' }
|
|
42
41
|
*/
|
|
43
42
|
shape: Shape1D;
|
|
44
43
|
}
|
|
@@ -59,7 +58,10 @@ const defaultFromTo = (nucleus = '') => {
|
|
|
59
58
|
}
|
|
60
59
|
};
|
|
61
60
|
|
|
62
|
-
export function rangesToXY(
|
|
61
|
+
export function rangesToXY(
|
|
62
|
+
ranges: NMRRange[],
|
|
63
|
+
options: any = {},
|
|
64
|
+
): { x: DoubleArray; y: Float64Array } {
|
|
63
65
|
checkForSignals(ranges);
|
|
64
66
|
let {
|
|
65
67
|
frequency = 400,
|
|
@@ -20,7 +20,6 @@ export function addDummySignals(signals: NMRSignal1D[]) {
|
|
|
20
20
|
} = signal;
|
|
21
21
|
let { newCouplings, tempSignals } = checkCouplings(
|
|
22
22
|
jCouplings,
|
|
23
|
-
newSignals,
|
|
24
23
|
signalAssignment,
|
|
25
24
|
nextAtomToAssign + signals.length,
|
|
26
25
|
);
|
|
@@ -36,7 +35,6 @@ export function addDummySignals(signals: NMRSignal1D[]) {
|
|
|
36
35
|
|
|
37
36
|
function checkCouplings(
|
|
38
37
|
jCouplings: Jcoupling[],
|
|
39
|
-
signals: NMRSignal1D[],
|
|
40
38
|
signalAssignment: number[],
|
|
41
39
|
nextAtomToAssign: number,
|
|
42
40
|
) {
|
|
@@ -58,6 +56,7 @@ function checkCouplings(
|
|
|
58
56
|
formatSignal(coupling, [nextAtomToAssign], signalAssignment),
|
|
59
57
|
);
|
|
60
58
|
}
|
|
59
|
+
newCouplings.push(...tempCouplings);
|
|
61
60
|
} else {
|
|
62
61
|
newCouplings.push(jCoupling);
|
|
63
62
|
}
|