nmr-processing 9.3.1 → 9.3.2
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/prediction/predictAll.js +3 -1
- package/lib/prediction/predictAll.js.map +1 -1
- package/lib/prediction/predictAllSpectra.js +2 -2
- package/lib/prediction/predictAllSpectra.js.map +1 -1
- package/lib/prediction/predictCarbon.d.ts +4 -0
- package/lib/prediction/predictCarbon.js +5 -4
- package/lib/prediction/predictCarbon.js.map +1 -1
- package/lib/prediction/predictProton.d.ts +4 -0
- package/lib/prediction/predictProton.js +1 -1
- package/lib/prediction/predictProton.js.map +1 -1
- package/lib/prediction/utils/getFilteredIDiaIDs.d.ts +2 -3
- package/lib/prediction/utils/getFilteredIDiaIDs.js +5 -6
- package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib/prediction/utils/predict2D.d.ts +4 -0
- package/lib/prediction/utils/predict2D.js +5 -3
- package/lib/prediction/utils/predict2D.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/prediction/predictAll.js +3 -1
- package/lib-esm/prediction/predictAll.js.map +1 -1
- package/lib-esm/prediction/predictAllSpectra.js +2 -2
- package/lib-esm/prediction/predictAllSpectra.js.map +1 -1
- package/lib-esm/prediction/predictCarbon.js +5 -4
- package/lib-esm/prediction/predictCarbon.js.map +1 -1
- package/lib-esm/prediction/predictProton.js +1 -1
- package/lib-esm/prediction/predictProton.js.map +1 -1
- package/lib-esm/prediction/utils/getFilteredIDiaIDs.js +6 -7
- package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib-esm/prediction/utils/predict2D.js +6 -4
- package/lib-esm/prediction/utils/predict2D.js.map +1 -1
- package/package.json +3 -2
- 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/openchemlib-utils.d.ts +9 -0
- package/src/prediction/predictAll.ts +4 -1
- package/src/prediction/predictAllSpectra.ts +2 -2
- package/src/prediction/predictCarbon.ts +16 -9
- package/src/prediction/predictProton.ts +6 -2
- package/src/prediction/utils/getFilteredIDiaIDs.ts +13 -14
- package/src/prediction/utils/predict2D.ts +14 -6
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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;AAChD,yDAAsE;AAItE,+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;AAChD,yDAAsE;AAItE,+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":";;;;;;AAAA,yDAAsE;AAStE,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;AAElC,yDAA0D;AAQ1D,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,IAAI,GAAG,IAAI,IAAI,EAAE,CAAC;IACtB,IAAI,SAAS,GAAG,IAAI,CAAC,OAAO,EAAE,CAAC;IAC/B,IAAI,eAAe,GAAG,QAAQ,CAAC;IAE/B,IAAI,KAAK,GAAqB;QAC5B,SAAS,EAAE,IAAI,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,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,MAA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@@ -1,6 +1,7 @@
|
|
|
1
1
|
"use strict";
|
|
2
2
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
3
|
exports.predictAll = void 0;
|
|
4
|
+
const openchemlib_utils_1 = require("openchemlib-utils");
|
|
4
5
|
const predictCOSY_1 = require("./predictCOSY");
|
|
5
6
|
const predictCarbon_1 = require("./predictCarbon");
|
|
6
7
|
const predictHMBC_1 = require("./predictHMBC");
|
|
@@ -13,6 +14,7 @@ const getPredictions_1 = require("./utils/getPredictions");
|
|
|
13
14
|
*/
|
|
14
15
|
async function predictAll(molecule, options = {}) {
|
|
15
16
|
let { from = 'H', to = 'C', predictor = { H: predictProton_1.predictProton, C: predictCarbon_1.predictCarbon }, predictions, joinDistance = { H: 0.05, C: 0.5 }, predictOptions = {}, } = options;
|
|
17
|
+
const diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule);
|
|
16
18
|
const xPrediction = await (0, getPredictions_1.getPredictions)(from, molecule, predictOptions, predictor, predictions);
|
|
17
19
|
const yPrediction = await (0, getPredictions_1.getPredictions)(to, molecule, predictOptions, predictor, predictions);
|
|
18
20
|
if (!xPrediction || !yPrediction) {
|
|
@@ -22,7 +24,7 @@ async function predictAll(molecule, options = {}) {
|
|
|
22
24
|
H: xPrediction,
|
|
23
25
|
C: yPrediction,
|
|
24
26
|
};
|
|
25
|
-
const { molfile
|
|
27
|
+
const { molfile } = xPrediction;
|
|
26
28
|
const spectra = {
|
|
27
29
|
proton: predictions.H,
|
|
28
30
|
carbon: predictions.C,
|
|
@@ -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":";;;AAAA,yDAA6D;AAI7D,+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"}
|
|
@@ -62,13 +62,13 @@ function get2DSpectrum(prediction, options) {
|
|
|
62
62
|
const { frequency: baseFrequency, experiment } = options;
|
|
63
63
|
const width = get2DWidth(nuclei);
|
|
64
64
|
const frequency = calculateFrequency(nuclei, baseFrequency);
|
|
65
|
-
const
|
|
65
|
+
const minMaxContent = (0, signals2DToZ_1.signals2DToZ)(signals, {
|
|
66
66
|
...options,
|
|
67
67
|
width,
|
|
68
68
|
factor: 3,
|
|
69
69
|
});
|
|
70
70
|
const spectrum = {
|
|
71
|
-
data: { ...
|
|
71
|
+
data: { rr: { ...minMaxContent, noise: 0.01 } },
|
|
72
72
|
info: {
|
|
73
73
|
nucleus: nuclei,
|
|
74
74
|
originFrequency: frequency,
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictAllSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictAllSpectra.ts"],"names":[],"mappings":";;;AAGA,0DAAuD;AACvD,wDAAyE;AACzE,4DAAyD;AAEzD,6CAA6D;AA8BtD,KAAK,UAAU,iBAAiB,CACrC,QAAkB,EAClB,UAAoC,EAAE;IAEtC,MAAM,EACJ,UAAU,EAAE,iBAAiB,GAAG,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,EAAE,EAAuB,EAC3E,UAAU,EAAE,iBAAiB,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,IAAA,uBAAU,EAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAClE,MAAM,OAAO,GAAU,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,OAAO,EAAE,WAAW,CAAC,OAAO,EAAE,CAAC,EAAE,CAAC;IAE1E,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,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,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,QAAQ,UAAU,EAAE;YAClB,KAAK,QAAQ,CAAC;YACd,KAAK,QAAQ,CAAC,CAAC;gBACb,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,QAAQ,EAAE,WAAW,CAAC,QAAQ;oBAC9B,SAAS,EAAE,WAAW,CAAC,SAAS;oBAChC,GAAG,WAAW,CAAC,UAAU,CAAC;oBAC1B,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC,CAAC;gBACX,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,GAAG,WAAW;oBACd,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD;gBACE,MAAM;SACT;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AAjED,8CAiEC;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,
|
|
1
|
+
{"version":3,"file":"predictAllSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictAllSpectra.ts"],"names":[],"mappings":";;;AAGA,0DAAuD;AACvD,wDAAyE;AACzE,4DAAyD;AAEzD,6CAA6D;AA8BtD,KAAK,UAAU,iBAAiB,CACrC,QAAkB,EAClB,UAAoC,EAAE;IAEtC,MAAM,EACJ,UAAU,EAAE,iBAAiB,GAAG,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,EAAE,EAAuB,EAC3E,UAAU,EAAE,iBAAiB,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,IAAA,uBAAU,EAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAClE,MAAM,OAAO,GAAU,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,OAAO,EAAE,WAAW,CAAC,OAAO,EAAE,CAAC,EAAE,CAAC;IAE1E,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,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,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,QAAQ,UAAU,EAAE;YAClB,KAAK,QAAQ,CAAC;YACd,KAAK,QAAQ,CAAC,CAAC;gBACb,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,QAAQ,EAAE,WAAW,CAAC,QAAQ;oBAC9B,SAAS,EAAE,WAAW,CAAC,SAAS;oBAChC,GAAG,WAAW,CAAC,UAAU,CAAC;oBAC1B,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC,CAAC;gBACX,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,GAAG,WAAW;oBACd,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD;gBACE,MAAM;SACT;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AAjED,8CAiEC;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,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"}
|
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@@ -6,10 +6,10 @@ Object.defineProperty(exports, "__esModule", { value: true });
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6
6
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exports.predictCarbon = void 0;
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7
7
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const uuid_1 = require("@lukeed/uuid");
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8
8
|
const cross_fetch_1 = __importDefault(require("cross-fetch"));
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9
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+
const openchemlib_utils_1 = require("openchemlib-utils");
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9
10
|
const setIDs_1 = require("../peaks/util/setIDs");
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|
const signalsToRanges_1 = require("../signals/signalsToRanges");
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const fetchPrediction_1 = require("./utils/fetchPrediction");
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-
const flatGroupedDiaIDs_1 = require("./utils/flatGroupedDiaIDs");
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13
|
const getFilteredIDiaIDs_1 = require("./utils/getFilteredIDiaIDs");
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14
|
const queryByHOSE_1 = require("./utils/queryByHOSE");
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15
|
const cache = {};
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@@ -35,7 +35,7 @@ function checkFromPrediction(signal) {
|
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|
35
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* @returns {Promise<object>} - object with molfile, diaIDs, signals, joined signals by diaIDs and ranges.
|
|
36
36
|
*/
|
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|
async function predictCarbon(molecule, options = {}) {
|
|
38
|
-
let { url, database, webserviceURL } = options;
|
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38
|
+
let { url, database, webserviceURL, diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule), } = options;
|
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39
|
if (webserviceURL) {
|
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40
|
return (0, fetchPrediction_1.fetchPrediction)(molecule, { webserviceURL });
|
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|
}
|
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@@ -48,8 +48,9 @@ async function predictCarbon(molecule, options = {}) {
|
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48
48
|
let { maxSphereSize = maxLevel } = options;
|
|
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|
if (maxSphereSize > maxLevel)
|
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|
maxSphereSize = maxLevel;
|
|
51
|
-
const {
|
|
51
|
+
const { carbonDiaIDs, molfile } = (0, getFilteredIDiaIDs_1.getFilteredIDiaIDs)(molecule, {
|
|
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|
maxSphereSize,
|
|
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|
+
diaIDs,
|
|
53
54
|
});
|
|
54
55
|
let predictions = (0, queryByHOSE_1.queryByHose)(carbonDiaIDs, database, {
|
|
55
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|
maxSphereSize,
|
|
@@ -59,7 +60,7 @@ async function predictCarbon(molecule, options = {}) {
|
|
|
59
60
|
return {
|
|
60
61
|
molfile,
|
|
61
62
|
nucleus: '13C',
|
|
62
|
-
diaIDs
|
|
63
|
+
diaIDs,
|
|
63
64
|
joinedSignals,
|
|
64
65
|
signals,
|
|
65
66
|
ranges: (0, signalsToRanges_1.signalsToRanges)(joinedSignals),
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;;;;AAAA,uCAAgD;AAChD,8DAAgC;
|
|
1
|
+
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;;;;AAAA,uCAAgD;AAChD,8DAAgC;AAChC,yDAA6D;AAG7D,iDAA8C;AAE9C,gEAA6D;AAK7D,6DAA0D;AAC1D,mEAAgE;AAChE,qDAA8D;AAE9D,MAAM,KAAK,GAAyC,EAAE,CAAC;AAEvD,KAAK,UAAU,MAAM,CACnB,GAAG,GAAG,oEAAoE;IAE1E,IAAI,KAAK,CAAC,GAAG,CAAC,EAAE;QACd,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC;KACnB;IACD,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,GAAG,CAAC,CAAC;IAClC,MAAM,QAAQ,GAAsB,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;IAC1D,KAAK,CAAC,GAAG,CAAC,GAAG,QAAQ,CAAC;IACtB,OAAO,QAAQ,CAAC;AAClB,CAAC;AAkCD,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,EACF,GAAG,EACH,QAAQ,EACR,aAAa,EACb,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,GAC5C,GAAG,OAAO,CAAC;IAEZ,IAAI,aAAa,EAAE;QACjB,OAAO,IAAA,iCAAe,EAAC,QAAQ,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACrD;IAED,IAAI,CAAC,QAAQ;QAAE,QAAQ,GAAG,MAAM,MAAM,CAAC,GAAG,CAAC,CAAC;IAE5C,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;AA/CD,sCA+CC;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"}
|
|
@@ -9,6 +9,10 @@ export interface PredictProtonOptions {
|
|
|
9
9
|
* A callback receiving a molfile and the result
|
|
10
10
|
*/
|
|
11
11
|
cache?: (molfile: string, result?: string) => void | string | undefined;
|
|
12
|
+
/**
|
|
13
|
+
* diastereotopic atom ids.
|
|
14
|
+
*/
|
|
15
|
+
diaIDs?: string[];
|
|
12
16
|
}
|
|
13
17
|
export type PredictProton = typeof predictProton;
|
|
14
18
|
export declare function predictProton(molecule: Molecule, options?: PredictProtonOptions): Promise<Prediction1D>;
|
|
@@ -33,7 +33,7 @@ async function predictProton(molecule, options = {}) {
|
|
|
33
33
|
cache(molfile, result);
|
|
34
34
|
}
|
|
35
35
|
}
|
|
36
|
-
const diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule);
|
|
36
|
+
const { diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule) } = options;
|
|
37
37
|
const signals = protonParser(result, molecule, diaIDs);
|
|
38
38
|
const joinedSignals = (0, signalsJoin_1.signalsJoin)(signals);
|
|
39
39
|
return {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":";;;;;;AAAA,uCAAgD;AAChD,8DAAgC;AAChC,0DAAiC;
|
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1
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+
{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":";;;;;;AAAA,uCAAgD;AAChD,8DAAgC;AAChC,0DAAiC;AACjC,yDAI2B;AAI3B,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"}
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@@ -1,14 +1,13 @@
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1
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-
/// <reference path="../../../src/openchemlib-utils.d.ts" />
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2
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-
import type { Molecule } from 'openchemlib/full';
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3
1
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import type { GroupDiastereotopicAtomIDs } from 'openchemlib-utils';
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2
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import type { Molecule } from 'openchemlib/full';
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export interface GroupDiaIDsWithHose extends GroupDiastereotopicAtomIDs {
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hose: string[];
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}
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export type GroupedDiaIDsWithHose = GroupDiaIDsWithHose[];
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|
export declare function getFilteredIDiaIDs(molecule: Molecule, options: {
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9
8
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maxSphereSize: number;
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9
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+
diaIDs: string[];
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}): {
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molfile: string;
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12
12
|
carbonDiaIDs: GroupedDiaIDsWithHose;
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-
groupedDiaIDs: import("openchemlib-utils").GroupedDiastereotopicAtomIDs;
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14
13
|
};
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@@ -3,15 +3,15 @@ Object.defineProperty(exports, "__esModule", { value: true });
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3
3
|
exports.getFilteredIDiaIDs = void 0;
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4
4
|
const openchemlib_utils_1 = require("openchemlib-utils");
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5
5
|
function getFilteredIDiaIDs(molecule, options) {
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6
|
-
const { maxSphereSize } = options;
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6
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+
const { maxSphereSize, diaIDs } = options;
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7
7
|
molecule.addImplicitHydrogens();
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8
8
|
molecule.addMissingChirality();
|
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9
9
|
(0, openchemlib_utils_1.addDiastereotopicMissingChirality)(molecule);
|
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10
10
|
const molfile = molecule.toMolfile();
|
|
11
|
-
let groupedDiaIDs = (0, openchemlib_utils_1.
|
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12
|
-
|
|
13
|
-
|
|
14
|
-
|
|
11
|
+
let groupedDiaIDs = (0, openchemlib_utils_1.groupDiastereotopicAtomIDs)(diaIDs, molecule, {
|
|
12
|
+
atomLabel: 'C',
|
|
13
|
+
});
|
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14
|
+
let carbonDiaIDs = groupedDiaIDs.sort((a, b) => {
|
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15
15
|
if (a.atomLabel === b.atomLabel) {
|
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16
16
|
return b.counter - a.counter;
|
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17
17
|
}
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@@ -26,7 +26,6 @@ function getFilteredIDiaIDs(molecule, options) {
|
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26
26
|
let toReturn = {
|
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27
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|
molfile,
|
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28
28
|
carbonDiaIDs: carbonDiaIDs,
|
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29
|
-
groupedDiaIDs,
|
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30
29
|
};
|
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31
30
|
return toReturn;
|
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32
31
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}
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@@ -1 +1 @@
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1
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-
{"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":";;;AAAA,yDAI2B;AAU3B,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"}
|
|
@@ -63,6 +63,10 @@ export interface Predict2DOptions {
|
|
|
63
63
|
* @default false
|
|
64
64
|
*/
|
|
65
65
|
includeDiagonal?: boolean;
|
|
66
|
+
/**
|
|
67
|
+
* diastereotopic atom ids of the molecule.
|
|
68
|
+
*/
|
|
69
|
+
diaIDs?: string[];
|
|
66
70
|
}
|
|
67
71
|
export interface PredictOptions {
|
|
68
72
|
[key: string]: PredictProtonOptions | PredictCarbonOptions | undefined;
|
|
@@ -15,17 +15,19 @@ function checkFromTo(options) {
|
|
|
15
15
|
}
|
|
16
16
|
async function predict2D(molecule, options = {}) {
|
|
17
17
|
checkFromTo(options);
|
|
18
|
-
let { from, to, minLength = 0, maxLength, predictOptions = {}, predictions, predictor, joinDistance = { H: 0.05, C: 0.5 }, includeDiagonal = false, } = options;
|
|
19
18
|
molecule.addImplicitHydrogens();
|
|
20
|
-
let diaIDs =
|
|
19
|
+
let { from, to, diaIDs, minLength = 0, maxLength, predictOptions = {}, predictions, predictor, joinDistance = { H: 0.05, C: 0.5 }, includeDiagonal = false, } = options;
|
|
21
20
|
const pathsInfo = (0, openchemlib_utils_1.getPathsInfo)(molecule, {
|
|
22
21
|
fromLabel: from,
|
|
23
22
|
toLabel: to,
|
|
24
23
|
minLength,
|
|
25
24
|
maxLength,
|
|
26
25
|
});
|
|
26
|
+
const groupedDiaIDS = diaIDs
|
|
27
|
+
? (0, openchemlib_utils_1.groupDiastereotopicAtomIDs)(diaIDs, molecule)
|
|
28
|
+
: (0, openchemlib_utils_1.getGroupedDiastereotopicAtomIDs)(molecule);
|
|
27
29
|
let diaIDswithAtomInfo = [];
|
|
28
|
-
for (let diaID of
|
|
30
|
+
for (let diaID of groupedDiaIDS) {
|
|
29
31
|
diaIDswithAtomInfo.push({
|
|
30
32
|
...diaID,
|
|
31
33
|
pathInfo: JSON.parse(JSON.stringify(pathsInfo[diaID.atoms[0]])),
|
|
@@ -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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{"version":3,"file":"get1HAssignments.js","sourceRoot":"","sources":["../../src/assignment/get1HAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAChD,OAAO,EAAE,iCAAiC,EAAE,MAAM,mBAAmB,CAAC;AAItE,OAAO,EACL,aAAa,GAEd,MAAM,6BAA6B,CAAC;AAIrC,OAAO,EAAE,gBAAgB,EAAqB,MAAM,0BAA0B,CAAC;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;AAkCD,MAAM,CAAC,KAAK,UAAU,gBAAgB,CACpC,MAAkB,EAClB,QAAkB,EAClB,UAAmC,EAAE;IAErC,IAAI,EACF,eAAe,EACf,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,iCAAiC,CAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,aAAa,CAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,MAAM,CAAC,CAAC;IAC5B,mBAAmB,CAAC,aAAa,CAAC,CAAC;IAEnC,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,EAAE,EAAE,GAAG,UAAU,EAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,gBAAgB,CAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,IAAI;KAChC,CAAC,CAAC;AACL,CAAC"}
|
|
@@ -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;AAElC,OAAO,EAAE,qBAAqB,EAAE,MAAM,mBAAmB,CAAC;AAQ1D,OAAO,EAAE,aAAa,EAAE,MAAM,mCAAmC,CAAC;AAClE,OAAO,EAAE,aAAa,EAAE,MAAM,mCAAmC,CAAC;AAKlE,OAAO,EACL,2BAA2B,GAE5B,MAAM,+BAA+B,CAAC;AACvC,OAAO,EAAsB,WAAW,EAAE,MAAM,eAAe,CAAC;AAEhE,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AACpD,OAAO,EAAE,aAAa,EAAE,MAAM,iBAAiB,CAAC;AAEhD,MAAM,UAAU,GAAG,CAAC,CAAqB,EAAE,CAAqB,EAAE,EAAE;IAClE,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;AAC3B,CAAC,CAAC;AAEF,MAAM,SAAS,GAAG,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC;AA4CzD,SAAS,gBAAgB,CACvB,OAAsB;IAEtB,MAAM,IAAI,GAA0C;QAClD,SAAS;QACT,QAAQ;QACR,OAAO;KACR,CAAC;IACF,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,KAAK,IAAI,GAAG,IAAI,IAAI,EAAE;YACpB,IAAI,CAAC,MAAM,CAAC,GAAG,CAAC;gBAAE,MAAM,IAAI,KAAK,CAAC,YAAY,GAAG,iBAAiB,CAAC,CAAC;SACrE;KACF;AACH,CAAC;AAyBD,MAAM,CAAC,MAAM,eAAe,GAAG;IAC7B,CAAC,EAAE,CAAC,CAAW,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,eAAe,CAAC,CAAC,CAAC;IACnD,CAAC,EAAE,GAAG,EAAE,CAAC,CAAC;CACX,CAAC;AAEF,MAAM,CAAC,KAAK,UAAU,gBAAgB,CAAC,KAA2B;IAChE,MAAM,EACJ,OAAO,EACP,QAAQ,EACR,eAAe,EACf,OAAO,EACP,QAAQ,EACR,mBAAmB,GAAG,EAAE,EACxB,YAAY,EACZ,YAAY,EACZ,eAAe,EACf,iBAAiB,EACjB,WAAW,EAAE,eAAe,GAAG,EAAE,EACjC,OAAO,GACR,GAAG,KAAK,CAAC;IAEV,IAAI,IAAI,GAAG,IAAI,IAAI,EAAE,CAAC;IACtB,IAAI,SAAS,GAAG,IAAI,CAAC,OAAO,EAAE,CAAC;IAC/B,IAAI,eAAe,GAAG,QAAQ,CAAC;IAE/B,IAAI,KAAK,GAAqB;QAC5B,SAAS,EAAE,IAAI,OAAO,CAAC,UAAU,CAAC;QAClC,UAAU,EAAE,CAAC;KACd,CAAC;IAEF,MAAM,gBAAgB,GAAG,qBAAqB,CAAC,QAAQ,EAAE;QACvD,UAAU,EAAE,IAAI;KACjB,CAAC,CAAC;IAEH,IAAI,cAAc,GAAmB,EAAE,CAAC;IACxC,MAAM,WAAW,GAA0B,EAAE,CAAC;IAC9C,IAAI,qBAAqB,GAA2B,EAAE,CAAC;IACvD,IAAI,2BAA2B,GAAgC,EAAE,CAAC;IAElE,KAAK,MAAM,kBAAkB,IAAI,eAAe,EAAE;QAChD,KAAK,MAAM,QAAQ,IAAI,kBAAkB,EAAE;YACzC,MAAM,OAAO,GAAG,iBAAiB,CAAC,QAAQ,CAAC,CAAC;YAC5C,MAAM,gBAAgB,GAAG,eAAe,CAAC,QAAQ,CAAC,CAAC;YACnD,IAAI,EAAE,aAAa,EAAE,GAAG,gBAAgB;gBACtC,CAAC,CAAC,EAAE,aAAa,EAAE,gBAAgB,EAAE;gBACrC,CAAC,CAAC,MAAM,SAAS,CAAC,QAAQ,CAAC,CAAC,QAAQ,EAAE,OAAO,CAAC,CAAC;YAEjD,gBAAgB,CAAC,aAAa,CAAC,CAAC;YAEhC,IAAI,CAAC,WAAW,CAAC,QAAQ,CAAC;gBAAE,WAAW,CAAC,QAAQ,CAAC,GAAG,EAAE,CAAC;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,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,C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@@ -1,3 +1,4 @@
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1
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+
import { getDiastereotopicAtomIDs } from 'openchemlib-utils';
|
|
1
2
|
import { predictCOSY } from './predictCOSY';
|
|
2
3
|
import { predictCarbon } from './predictCarbon';
|
|
3
4
|
import { predictHMBC } from './predictHMBC';
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@@ -10,6 +11,7 @@ import { getPredictions } from './utils/getPredictions';
|
|
|
10
11
|
*/
|
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11
12
|
export async function predictAll(molecule, options = {}) {
|
|
12
13
|
let { from = 'H', to = 'C', predictor = { H: predictProton, C: predictCarbon }, predictions, joinDistance = { H: 0.05, C: 0.5 }, predictOptions = {}, } = options;
|
|
14
|
+
const diaIDs = getDiastereotopicAtomIDs(molecule);
|
|
13
15
|
const xPrediction = await getPredictions(from, molecule, predictOptions, predictor, predictions);
|
|
14
16
|
const yPrediction = await getPredictions(to, molecule, predictOptions, predictor, predictions);
|
|
15
17
|
if (!xPrediction || !yPrediction) {
|
|
@@ -19,7 +21,7 @@ export async function predictAll(molecule, options = {}) {
|
|
|
19
21
|
H: xPrediction,
|
|
20
22
|
C: yPrediction,
|
|
21
23
|
};
|
|
22
|
-
const { molfile
|
|
24
|
+
const { molfile } = xPrediction;
|
|
23
25
|
const spectra = {
|
|
24
26
|
proton: predictions.H,
|
|
25
27
|
carbon: predictions.C,
|
|
@@ -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":"AAAA,OAAO,EAAE,wBAAwB,EAAE,MAAM,mBAAmB,CAAC;AAI7D,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"}
|
|
@@ -58,13 +58,13 @@ function get2DSpectrum(prediction, options) {
|
|
|
58
58
|
const { frequency: baseFrequency, experiment } = options;
|
|
59
59
|
const width = get2DWidth(nuclei);
|
|
60
60
|
const frequency = calculateFrequency(nuclei, baseFrequency);
|
|
61
|
-
const
|
|
61
|
+
const minMaxContent = signals2DToZ(signals, {
|
|
62
62
|
...options,
|
|
63
63
|
width,
|
|
64
64
|
factor: 3,
|
|
65
65
|
});
|
|
66
66
|
const spectrum = {
|
|
67
|
-
data: { ...
|
|
67
|
+
data: { rr: { ...minMaxContent, noise: 0.01 } },
|
|
68
68
|
info: {
|
|
69
69
|
nucleus: nuclei,
|
|
70
70
|
originFrequency: frequency,
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictAllSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictAllSpectra.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,YAAY,EAAE,MAAM,yBAAyB,CAAC;AACvD,OAAO,EAAsB,WAAW,EAAE,MAAM,wBAAwB,CAAC;AACzE,OAAO,EAAE,YAAY,EAAE,MAAM,2BAA2B,CAAC;AAEzD,OAAO,EAAqB,UAAU,EAAE,MAAM,cAAc,CAAC;AA8B7D,MAAM,CAAC,KAAK,UAAU,iBAAiB,CACrC,QAAkB,EAClB,UAAoC,EAAE;IAEtC,MAAM,EACJ,UAAU,EAAE,iBAAiB,GAAG,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,EAAE,EAAuB,EAC3E,UAAU,EAAE,iBAAiB,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,UAAU,CAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAClE,MAAM,OAAO,GAAU,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,OAAO,EAAE,WAAW,CAAC,OAAO,EAAE,CAAC,EAAE,CAAC;IAE1E,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,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,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,QAAQ,UAAU,EAAE;YAClB,KAAK,QAAQ,CAAC;YACd,KAAK,QAAQ,CAAC,CAAC;gBACb,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,QAAQ,EAAE,WAAW,CAAC,QAAQ;oBAC9B,SAAS,EAAE,WAAW,CAAC,SAAS;oBAChC,GAAG,WAAW,CAAC,UAAU,CAAC;oBAC1B,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC,CAAC;gBACX,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,GAAG,WAAW;oBACd,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD;gBACE,MAAM;SACT;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;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,
|
|
1
|
+
{"version":3,"file":"predictAllSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictAllSpectra.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,YAAY,EAAE,MAAM,yBAAyB,CAAC;AACvD,OAAO,EAAsB,WAAW,EAAE,MAAM,wBAAwB,CAAC;AACzE,OAAO,EAAE,YAAY,EAAE,MAAM,2BAA2B,CAAC;AAEzD,OAAO,EAAqB,UAAU,EAAE,MAAM,cAAc,CAAC;AA8B7D,MAAM,CAAC,KAAK,UAAU,iBAAiB,CACrC,QAAkB,EAClB,UAAoC,EAAE;IAEtC,MAAM,EACJ,UAAU,EAAE,iBAAiB,GAAG,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,EAAE,EAAuB,EAC3E,UAAU,EAAE,iBAAiB,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,UAAU,CAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAClE,MAAM,OAAO,GAAU,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,OAAO,EAAE,WAAW,CAAC,OAAO,EAAE,CAAC,EAAE,CAAC;IAE1E,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,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,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,QAAQ,UAAU,EAAE;YAClB,KAAK,QAAQ,CAAC;YACd,KAAK,QAAQ,CAAC,CAAC;gBACb,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,QAAQ,EAAE,WAAW,CAAC,QAAQ;oBAC9B,SAAS,EAAE,WAAW,CAAC,SAAS;oBAChC,GAAG,WAAW,CAAC,UAAU,CAAC;oBAC1B,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC,CAAC;gBACX,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,GAAG,WAAW;oBACd,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD;gBACE,MAAM;SACT;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;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,YAAY,CAAC,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,WAAW,CAAC,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,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,YAAY,CAAC,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,YAAY,CAAC,OAAO,CAAC,CAAC,CAAC,EAAE;YAC9C,OAAO,EAAE,OAAO,CAAC,CAAC,CAAC;YACnB,SAAS;SACV,CAAC,EAAE,CAAC;KACN;AACH,CAAC"}
|
|
@@ -1,9 +1,9 @@
|
|
|
1
1
|
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
2
|
import fetch from 'cross-fetch';
|
|
3
|
+
import { getDiastereotopicAtomIDs } from 'openchemlib-utils';
|
|
3
4
|
import { setIDs } from '../peaks/util/setIDs';
|
|
4
5
|
import { signalsToRanges } from '../signals/signalsToRanges';
|
|
5
6
|
import { fetchPrediction } from './utils/fetchPrediction';
|
|
6
|
-
import { flatGroupedDiaIDs } from './utils/flatGroupedDiaIDs';
|
|
7
7
|
import { getFilteredIDiaIDs } from './utils/getFilteredIDiaIDs';
|
|
8
8
|
import { queryByHose } from './utils/queryByHOSE';
|
|
9
9
|
const cache = {};
|
|
@@ -29,7 +29,7 @@ function checkFromPrediction(signal) {
|
|
|
29
29
|
* @returns {Promise<object>} - object with molfile, diaIDs, signals, joined signals by diaIDs and ranges.
|
|
30
30
|
*/
|
|
31
31
|
export async function predictCarbon(molecule, options = {}) {
|
|
32
|
-
let { url, database, webserviceURL } = options;
|
|
32
|
+
let { url, database, webserviceURL, diaIDs = getDiastereotopicAtomIDs(molecule), } = options;
|
|
33
33
|
if (webserviceURL) {
|
|
34
34
|
return fetchPrediction(molecule, { webserviceURL });
|
|
35
35
|
}
|
|
@@ -42,8 +42,9 @@ export async function predictCarbon(molecule, options = {}) {
|
|
|
42
42
|
let { maxSphereSize = maxLevel } = options;
|
|
43
43
|
if (maxSphereSize > maxLevel)
|
|
44
44
|
maxSphereSize = maxLevel;
|
|
45
|
-
const {
|
|
45
|
+
const { carbonDiaIDs, molfile } = getFilteredIDiaIDs(molecule, {
|
|
46
46
|
maxSphereSize,
|
|
47
|
+
diaIDs,
|
|
47
48
|
});
|
|
48
49
|
let predictions = queryByHose(carbonDiaIDs, database, {
|
|
49
50
|
maxSphereSize,
|
|
@@ -53,7 +54,7 @@ export async function predictCarbon(molecule, options = {}) {
|
|
|
53
54
|
return {
|
|
54
55
|
molfile,
|
|
55
56
|
nucleus: '13C',
|
|
56
|
-
diaIDs
|
|
57
|
+
diaIDs,
|
|
57
58
|
joinedSignals,
|
|
58
59
|
signals,
|
|
59
60
|
ranges: signalsToRanges(joinedSignals),
|
|
@@ -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;AAChD,OAAO,KAAK,MAAM,aAAa,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;AAChD,OAAO,KAAK,MAAM,aAAa,CAAC;AAChC,OAAO,EAAE,wBAAwB,EAAE,MAAM,mBAAmB,CAAC;AAG7D,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;AAE9D,MAAM,KAAK,GAAyC,EAAE,CAAC;AAEvD,KAAK,UAAU,MAAM,CACnB,GAAG,GAAG,oEAAoE;IAE1E,IAAI,KAAK,CAAC,GAAG,CAAC,EAAE;QACd,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC;KACnB;IACD,MAAM,QAAQ,GAAG,MAAM,KAAK,CAAC,GAAG,CAAC,CAAC;IAClC,MAAM,QAAQ,GAAsB,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;IAC1D,KAAK,CAAC,GAAG,CAAC,GAAG,QAAQ,CAAC;IACtB,OAAO,QAAQ,CAAC;AAClB,CAAC;AAkCD,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,EACF,GAAG,EACH,QAAQ,EACR,aAAa,EACb,MAAM,GAAG,wBAAwB,CAAC,QAAQ,CAAC,GAC5C,GAAG,OAAO,CAAC;IAEZ,IAAI,aAAa,EAAE;QACjB,OAAO,eAAe,CAAC,QAAQ,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACrD;IAED,IAAI,CAAC,QAAQ;QAAE,QAAQ,GAAG,MAAM,MAAM,CAAC,GAAG,CAAC,CAAC;IAE5C,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"}
|
|
@@ -27,7 +27,7 @@ export async function predictProton(molecule, options = {}) {
|
|
|
27
27
|
cache(molfile, result);
|
|
28
28
|
}
|
|
29
29
|
}
|
|
30
|
-
const diaIDs = getDiastereotopicAtomIDs(molecule);
|
|
30
|
+
const { diaIDs = getDiastereotopicAtomIDs(molecule) } = options;
|
|
31
31
|
const signals = protonParser(result, molecule, diaIDs);
|
|
32
32
|
const joinedSignals = signalsJoin(signals);
|
|
33
33
|
return {
|
|
@@ -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;AACjC,OAAO,EACL,iCAAiC,EACjC,qBAAqB,EACrB,wBAAwB,GACzB,MAAM,mBAAmB,CAAC;AAI3B,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"}
|
|
@@ -1,14 +1,14 @@
|
|
|
1
|
-
import {
|
|
1
|
+
import { getHoseCodesFromDiastereotopicID, addDiastereotopicMissingChirality, groupDiastereotopicAtomIDs, } from 'openchemlib-utils';
|
|
2
2
|
export function getFilteredIDiaIDs(molecule, options) {
|
|
3
|
-
const { maxSphereSize } = options;
|
|
3
|
+
const { maxSphereSize, diaIDs } = options;
|
|
4
4
|
molecule.addImplicitHydrogens();
|
|
5
5
|
molecule.addMissingChirality();
|
|
6
6
|
addDiastereotopicMissingChirality(molecule);
|
|
7
7
|
const molfile = molecule.toMolfile();
|
|
8
|
-
let groupedDiaIDs =
|
|
9
|
-
|
|
10
|
-
|
|
11
|
-
|
|
8
|
+
let groupedDiaIDs = groupDiastereotopicAtomIDs(diaIDs, molecule, {
|
|
9
|
+
atomLabel: 'C',
|
|
10
|
+
});
|
|
11
|
+
let carbonDiaIDs = groupedDiaIDs.sort((a, b) => {
|
|
12
12
|
if (a.atomLabel === b.atomLabel) {
|
|
13
13
|
return b.counter - a.counter;
|
|
14
14
|
}
|
|
@@ -23,7 +23,6 @@ export function getFilteredIDiaIDs(molecule, options) {
|
|
|
23
23
|
let toReturn = {
|
|
24
24
|
molfile,
|
|
25
25
|
carbonDiaIDs: carbonDiaIDs,
|
|
26
|
-
groupedDiaIDs,
|
|
27
26
|
};
|
|
28
27
|
return toReturn;
|
|
29
28
|
}
|
|
@@ -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":"AAAA,OAAO,EACL,gCAAgC,EAChC,iCAAiC,EACjC,0BAA0B,GAC3B,MAAM,mBAAmB,CAAC;AAU3B,MAAM,UAAU,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,iCAAiC,CAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,aAAa,GAAG,0BAA0B,CAAC,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,gCAAgC,CAC3C,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"}
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
2
|
import { agnes } from 'ml-hclust';
|
|
3
3
|
import { Matrix } from 'ml-matrix';
|
|
4
|
-
import { getGroupedDiastereotopicAtomIDs, getPathsInfo, } from 'openchemlib-utils';
|
|
4
|
+
import { getGroupedDiastereotopicAtomIDs, getPathsInfo, groupDiastereotopicAtomIDs, } from 'openchemlib-utils';
|
|
5
5
|
import { setIDs } from '../../peaks/util/setIDs';
|
|
6
6
|
import { getNuclei } from './getNuclei';
|
|
7
7
|
import { getPredictions } from './getPredictions';
|
|
@@ -12,17 +12,19 @@ function checkFromTo(options) {
|
|
|
12
12
|
}
|
|
13
13
|
export async function predict2D(molecule, options = {}) {
|
|
14
14
|
checkFromTo(options);
|
|
15
|
-
let { from, to, minLength = 0, maxLength, predictOptions = {}, predictions, predictor, joinDistance = { H: 0.05, C: 0.5 }, includeDiagonal = false, } = options;
|
|
16
15
|
molecule.addImplicitHydrogens();
|
|
17
|
-
let diaIDs =
|
|
16
|
+
let { from, to, diaIDs, minLength = 0, maxLength, predictOptions = {}, predictions, predictor, joinDistance = { H: 0.05, C: 0.5 }, includeDiagonal = false, } = options;
|
|
18
17
|
const pathsInfo = getPathsInfo(molecule, {
|
|
19
18
|
fromLabel: from,
|
|
20
19
|
toLabel: to,
|
|
21
20
|
minLength,
|
|
22
21
|
maxLength,
|
|
23
22
|
});
|
|
23
|
+
const groupedDiaIDS = diaIDs
|
|
24
|
+
? groupDiastereotopicAtomIDs(diaIDs, molecule)
|
|
25
|
+
: getGroupedDiastereotopicAtomIDs(molecule);
|
|
24
26
|
let diaIDswithAtomInfo = [];
|
|
25
|
-
for (let diaID of
|
|
27
|
+
for (let diaID of groupedDiaIDS) {
|
|
26
28
|
diaIDswithAtomInfo.push({
|
|
27
29
|
...diaID,
|
|
28
30
|
pathInfo: JSON.parse(JSON.stringify(pathsInfo[diaID.atoms[0]])),
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predict2D.js","sourceRoot":"","sources":["../../../src/prediction/utils/predict2D.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAChD,OAAO,EAAE,KAAK,EAAW,MAAM,WAAW,CAAC;AAC3C,OAAO,EAAE,MAAM,EAAE,MAAM,WAAW,CAAC;
|
|
1
|
+
{"version":3,"file":"predict2D.js","sourceRoot":"","sources":["../../../src/prediction/utils/predict2D.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAChD,OAAO,EAAE,KAAK,EAAW,MAAM,WAAW,CAAC;AAC3C,OAAO,EAAE,MAAM,EAAE,MAAM,WAAW,CAAC;AACnC,OAAO,EACL,+BAA+B,EAC/B,YAAY,EACZ,0BAA0B,GAC3B,MAAM,mBAAmB,CAAC;AAQ3B,OAAO,EAAE,MAAM,EAAE,MAAM,yBAAyB,CAAC;AAQjD,OAAO,EAAE,SAAS,EAAE,MAAM,aAAa,CAAC;AACxC,OAAO,EAAE,cAAc,EAAE,MAAM,kBAAkB,CAAC;AA0FlD,SAAS,WAAW,CAClB,OAAyB;IAEzB,IAAI,CAAC,OAAO,CAAC,IAAI,IAAI,CAAC,OAAO,CAAC,EAAE,EAAE;QAChC,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;KACtD;AACH,CAAC;AAMD,MAAM,CAAC,KAAK,UAAU,SAAS,CAC7B,QAAkB,EAClB,UAA4B,EAAE;IAE9B,WAAW,CAAC,OAAO,CAAC,CAAC;IAErB,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAEhC,IAAI,EACF,IAAI,EACJ,EAAE,EACF,MAAM,EACN,SAAS,GAAG,CAAC,EACb,SAAS,EACT,cAAc,GAAG,EAAE,EACnB,WAAW,EACX,SAAS,EACT,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,eAAe,GAAG,KAAK,GACxB,GAAG,OAAO,CAAC;IAEZ,MAAM,SAAS,GAAG,YAAY,CAAC,QAAQ,EAAE;QACvC,SAAS,EAAE,IAAI;QACf,OAAO,EAAE,EAAE;QACX,SAAS;QACT,SAAS;KACV,CAAC,CAAC;IAEH,MAAM,aAAa,GAAG,MAAM;QAC1B,CAAC,CAAC,0BAA0B,CAAC,MAAM,EAAE,QAAQ,CAAC;QAC9C,CAAC,CAAC,+BAA+B,CAAC,QAAQ,CAAC,CAAC;IAE9C,IAAI,kBAAkB,GAA6C,EAAE,CAAC;IACtE,KAAK,IAAI,KAAK,IAAI,aAAa,EAAE;QAC/B,kBAAkB,CAAC,IAAI,CAAC;YACtB,GAAG,KAAK;YACR,QAAQ,EAAE,IAAI,CAAC,KAAK,CAClB,IAAI,CAAC,SAAS,CAAC,SAAS,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAC9B;SACd,CAAC,CAAC;KACJ;IAED,MAAM,WAAW,GAAG,MAAM,cAAc,CACtC,IAAI,EACJ,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,MAAM,WAAW,GACf,IAAI,KAAK,EAAE;QACT,CAAC,CAAC,WAAW;QACb,CAAC,CAAC,MAAM,cAAc,CAClB,EAAE,EACF,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAER,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,EAAE;QAChC,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;KACnD;IAED,MAAM,OAAO,GAAoC;QAC/C,CAAC,EAAE,WAAW;QACd,CAAC,EAAE,WAAW;KACf,CAAC;IAEF,MAAM,cAAc,GAAoB;QACtC,CAAC,EAAE,EAAE;QACL,CAAC,EAAE,EAAE;KACN,CAAC;IACF,KAAK,MAAM,IAAI,IAAI,cAAc,EAAE;QACjC,KAAK,MAAM,MAAM,IAAI,OAAO,CAAC,IAAI,CAAC,CAAC,aAAa,EAAE;YAChD,IAAI,CAAC,MAAM,CAAC,MAAM;gBAAE,MAAM,IAAI,KAAK,CAAC,uBAAuB,CAAC,CAAC;YAC7D,cAAc,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,MAAM,CAAC;SACjD;KACF;IACD,IAAI,KAAK,GAAmC,EAAE,CAAC;IAC/C,KAAK,MAAM,KAAK,IAAI,kBAAkB,EAAE;QACtC,MAAM,QAAQ,GAAG,KAAK,CAAC,QAAQ,CAAC;QAChC,IAAI,QAAQ,CAAC,KAAK,CAAC,MAAM,GAAG,CAAC;YAAE,SAAS;QAExC,IAAI,CAAC,cAAc,CAAC,CAAC,CAAC,QAAQ,CAAC,KAAK,CAAC;YAAE,SAAS;QAEhD,MAAM,YAAY,GAAG,QAAQ,CAAC,KAAK,CAAC;QACpC,KAAK,MAAM,IAAI,IAAI,YAAY,EAAE;YAC/B,IAAI,CAAC,cAAc,CAAC,CAAC,CAAC,SAAS,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC;gBAAE,SAAS;YAE1D,IAAI,WAAW,GAAgC;gBAC7C,CAAC,EAAE,QAAQ;gBACX,CAAC,EAAE,SAAS,CAAC,IAAI,CAAC,EAAE,CAAC;aACtB,CAAC;YAEF,MAAM,GAAG,GAAG,GAAG,WAAW,CAAC,CAAC,CAAC,KAAK,IAAI,WAAW,CAAC,CAAC,CAAC,KAAK,EAAE,CAAC;YAE5D,IAAI,GAAG,KAAK,GAAG,QAAQ,CAAC,KAAK,IAAI,QAAQ,CAAC,KAAK,EAAE,IAAI,KAAK,CAAC,GAAG,CAAC,EAAE;gBAC/D,SAAS;aACV;YAED,IAAI,IAAI,GAAQ,EAAE,EAAE,EAAE,UAAU,EAAE,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC;YAC7C,IAAI,MAAM,GAAQ,EAAE,EAAE,EAAE,UAAU,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC;YACrD,KAAK,IAAI,IAAI,IAAI,WAAW,EAAE;gBAC5B,IAAI,KAAK,GAAG,WAAW,CAAC,IAAI,CAAC,CAAC,KAAK,CAAC;gBACpC,IAAI,CAAC,IAAI,CAAC,GAAG,cAAc,CAAC,IAAI,CAAC,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC;gBAC/C,MAAM,CAAC,IAAI,CAAC,CAAC,KAAK,GAAG,cAAc,CAAC,IAAI,CAAC,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC;gBACvD,MAAM,CAAC,IAAI,CAAC,CAAC,MAAM,GAAG,CAAC,KAAK,CAAC,CAAC;gBAC9B,MAAM,CAAC,IAAI,CAAC,CAAC,KAAK,GAAG,cAAc,CAAC,IAAI,CAAC,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC;aACxD;YAED,MAAM,CAAC,KAAK,GAAG,CAAC,IAAI,CAAC,CAAC;YACtB,KAAK,CAAC,GAAG,CAAC,GAAG,MAAqB,CAAC;SACpC;KACF;IAED,IAAI,eAAe,EAAE;QACnB,mBAAmB,CAAC,KAAK,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,cAAc,EAAE,CAAC,CAAC;KAClE;IAED,iCAAiC;IACjC,MAAM,aAAa,GAAG,MAAM,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC;IAC3C,MAAM,KAAK,GAAG,WAAW,CAAC,aAAa,EAAE,EAAE,YAAY,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,CAAC;IAErE,OAAO;QACL,OAAO,EAAE,QAAQ,CAAC,SAAS,EAAE;QAC7B,MAAM,EAAE,OAAO,CAAC,CAAC,CAAC,MAAM;QACxB,MAAM,EAAE,SAAS,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC;QAC/B,aAAa;QACb,OAAO,EAAE,YAAY,CAAC,aAAa,CAAC;QACpC,KAAK;QACL,QAAQ;KACT,CAAC;AACJ,CAAC;AAED,SAAS,YAAY,CAAC,aAA4B;IAChD,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,MAAM,MAAM,IAAI,aAAa,EAAE;QAClC,KAAK,MAAM,KAAK,IAAI,MAAM,CAAC,CAAC,CAAC,KAAK,IAAI,EAAE,EAAE;YACxC,KAAK,MAAM,KAAK,IAAI,MAAM,CAAC,CAAC,CAAC,KAAK,IAAI,EAAE,EAAE;gBACxC,IAAI,SAAS,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CAAC,CAAC;gBACnD,SAAS,CAAC,CAAC,CAAC,KAAK,GAAG,CAAC,KAAK,CAAC,CAAC;gBAC5B,SAAS,CAAC,CAAC,CAAC,KAAK,GAAG,CAAC,KAAK,CAAC,CAAC;gBAC5B,OAAO,CAAC,IAAI,CAAC,SAAS,CAAC,CAAC;aACzB;SACF;KACF;IACD,OAAO,MAAM,CAAC,OAAO,CAAC,CAAC;AACzB,CAAC;AAMD,SAAS,mBAAmB,CAC1B,KAAqC,EACrC,OAAmC;IAEnC,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,cAAc,EAAE,GAAG,OAAO,CAAC;IAC/C,KAAK,MAAM,IAAI,IAAI,KAAK,EAAE;QACxB,IAAI,IAAI,CAAC,KAAK,CAAC,MAAM,GAAG,CAAC;YAAE,SAAS;QAEpC,IAAI,KAAK,GAAG,IAAI,CAAC,KAAK,CAAC;QACvB,IAAI,CAAC,cAAc,CAAC,CAAC,CAAC,KAAK,CAAC;YAAE,SAAS;QACvC,IAAI,KAAK,CAAC,GAAG,KAAK,IAAI,KAAK,EAAE,CAAC;YAAE,SAAS;QAEzC,IAAI,MAAM,GAAQ,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC;QAEnC,IAAI,IAAI,GA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|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "nmr-processing",
|
|
3
|
-
"version": "9.3.
|
|
3
|
+
"version": "9.3.2",
|
|
4
4
|
"description": "Pure functions allowing to process NMR spectra.",
|
|
5
5
|
"main": "./lib/index.js",
|
|
6
6
|
"module": "./lib-esm/index.js",
|
|
@@ -77,7 +77,8 @@
|
|
|
77
77
|
"ml-spectra-processing": "^11.14.0",
|
|
78
78
|
"ml-tree-set": "^0.1.1",
|
|
79
79
|
"nmr-correlation": "^2.3.3",
|
|
80
|
-
"
|
|
80
|
+
"nmredata": "^0.9.2",
|
|
81
|
+
"openchemlib-utils": "^2.1.2",
|
|
81
82
|
"spectrum-generator": "^8.0.6"
|
|
82
83
|
}
|
|
83
84
|
}
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
|
-
import { Molecule } from 'openchemlib/full';
|
|
3
2
|
import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
|
|
3
|
+
import { Molecule } from 'openchemlib/full';
|
|
4
4
|
|
|
5
5
|
import { NMRRange, NMRRangeWithIntegration } from '..';
|
|
6
6
|
import {
|
|
@@ -1,5 +1,5 @@
|
|
|
1
|
-
import { Molecule } from 'openchemlib/full';
|
|
2
1
|
import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
|
|
2
|
+
import { Molecule } from 'openchemlib/full';
|
|
3
3
|
|
|
4
4
|
import { NMRSignal1D } from '..';
|
|
5
5
|
import type { PredictCarbonOptions } from '../prediction/predictCarbon';
|
|
@@ -7,10 +7,13 @@ declare module 'openchemlib-utils' {
|
|
|
7
7
|
oclID: string;
|
|
8
8
|
atomLabel: string;
|
|
9
9
|
}
|
|
10
|
+
|
|
10
11
|
export type GroupedDiastereotopicAtomIDs = GroupDiastereotopicAtomIDs[];
|
|
11
12
|
function getGroupedDiastereotopicAtomIDs(
|
|
12
13
|
molecule: Molecule,
|
|
14
|
+
options?: { atomLabel: string },
|
|
13
15
|
): GroupedDiastereotopicAtomIDs;
|
|
16
|
+
|
|
14
17
|
interface GetHoseCodesForAtomOptions {
|
|
15
18
|
minSphereSize?: number;
|
|
16
19
|
maxSphereSize?: number;
|
|
@@ -155,4 +158,10 @@ declare module 'openchemlib-utils' {
|
|
|
155
158
|
): number[][] | Float64Array[];
|
|
156
159
|
|
|
157
160
|
function getDiastereotopicAtomIDs(molecule: Molecule): string[];
|
|
161
|
+
|
|
162
|
+
function groupDiastereotopicAtomIDs(
|
|
163
|
+
diaIDs: string[],
|
|
164
|
+
molecule: Molecule,
|
|
165
|
+
options?: { atomLabel: string },
|
|
166
|
+
): GroupedDiastereotopicAtomIDs;
|
|
158
167
|
}
|
|
@@ -1,3 +1,4 @@
|
|
|
1
|
+
import { getDiastereotopicAtomIDs } from 'openchemlib-utils';
|
|
1
2
|
import type { Molecule } from 'openchemlib/full';
|
|
2
3
|
|
|
3
4
|
import type { Prediction1D } from './Prediction1D';
|
|
@@ -75,6 +76,8 @@ export async function predictAll(
|
|
|
75
76
|
predictOptions = {},
|
|
76
77
|
} = options;
|
|
77
78
|
|
|
79
|
+
const diaIDs = getDiastereotopicAtomIDs(molecule);
|
|
80
|
+
|
|
78
81
|
const xPrediction = await getPredictions(
|
|
79
82
|
from,
|
|
80
83
|
molecule,
|
|
@@ -100,7 +103,7 @@ export async function predictAll(
|
|
|
100
103
|
C: yPrediction,
|
|
101
104
|
};
|
|
102
105
|
|
|
103
|
-
const { molfile
|
|
106
|
+
const { molfile } = xPrediction;
|
|
104
107
|
|
|
105
108
|
const spectra: any = {
|
|
106
109
|
proton: predictions.H,
|
|
@@ -114,14 +114,14 @@ function get2DSpectrum(prediction: any, options: Get2DSpectrumOptions) {
|
|
|
114
114
|
const width = get2DWidth(nuclei);
|
|
115
115
|
const frequency = calculateFrequency(nuclei, baseFrequency);
|
|
116
116
|
|
|
117
|
-
const
|
|
117
|
+
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import { v4 as generateID } from '@lukeed/uuid';
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import fetch from 'cross-fetch';
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import { getDiastereotopicAtomIDs } from 'openchemlib-utils';
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import type { Prediction1D } from './Prediction1D';
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import { flatGroupedDiaIDs } from './utils/flatGroupedDiaIDs';
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import { Prediction, queryByHose } from './utils/queryByHOSE';
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*/
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/**
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* diastereotopic atom ids.
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*/
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}
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export type PredictCarbon = typeof predictCarbon;
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molecule: Molecule,
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options: PredictCarbonOptions = {},
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): Promise<Prediction1D> {
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let {
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let {
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url,
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database,
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webserviceURL,
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diaIDs = getDiastereotopicAtomIDs(molecule),
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} = options;
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if (maxSphereSize > maxLevel) maxSphereSize = maxLevel;
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},
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);
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const { carbonDiaIDs, molfile } = getFilteredIDiaIDs(molecule, {
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maxSphereSize,
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diaIDs,
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});
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let predictions = queryByHose(carbonDiaIDs, database, {
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maxSphereSize,
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|
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return {
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molfile,
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nucleus: '13C',
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diaIDs
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diaIDs,
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joinedSignals,
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signals,
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ranges: signalsToRanges(joinedSignals),
|
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@@ -1,12 +1,12 @@
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1
1
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import { v4 as generateID } from '@lukeed/uuid';
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2
2
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import fetch from 'cross-fetch';
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3
|
import FormData from 'form-data';
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4
|
-
import type { Molecule } from 'openchemlib/full';
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import {
|
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addDiastereotopicMissingChirality,
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7
6
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getConnectivityMatrix,
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getDiastereotopicAtomIDs,
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} from 'openchemlib-utils';
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+
import type { Molecule } from 'openchemlib/full';
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|
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import type { NMRSignal1D } from '../signals/NMRSignal1D';
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import { signalsJoin } from '../signals/signalsJoin';
|
|
@@ -24,6 +24,10 @@ export interface PredictProtonOptions {
|
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* A callback receiving a molfile and the result
|
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|
*/
|
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|
cache?: (molfile: string, result?: string) => void | string | undefined;
|
|
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|
+
/**
|
|
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|
+
* diastereotopic atom ids.
|
|
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|
+
*/
|
|
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|
+
diaIDs?: string[];
|
|
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31
|
}
|
|
28
32
|
|
|
29
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|
export type PredictProton = typeof predictProton;
|
|
@@ -56,7 +60,7 @@ export async function predictProton(
|
|
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56
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|
}
|
|
57
61
|
}
|
|
58
62
|
|
|
59
|
-
const diaIDs = getDiastereotopicAtomIDs(molecule);
|
|
63
|
+
const { diaIDs = getDiastereotopicAtomIDs(molecule) } = options;
|
|
60
64
|
const signals = protonParser(result, molecule, diaIDs);
|
|
61
65
|
const joinedSignals = signalsJoin(signals);
|
|
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66
|
return {
|
|
@@ -1,10 +1,10 @@
|
|
|
1
|
-
import type { Molecule } from 'openchemlib/full';
|
|
2
1
|
import {
|
|
3
|
-
getGroupedDiastereotopicAtomIDs,
|
|
4
2
|
getHoseCodesFromDiastereotopicID,
|
|
5
3
|
addDiastereotopicMissingChirality,
|
|
4
|
+
groupDiastereotopicAtomIDs,
|
|
6
5
|
} from 'openchemlib-utils';
|
|
7
6
|
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[];
|
|
@@ -14,9 +14,9 @@ export type GroupedDiaIDsWithHose = GroupDiaIDsWithHose[];
|
|
|
14
14
|
|
|
15
15
|
export function getFilteredIDiaIDs(
|
|
16
16
|
molecule: Molecule,
|
|
17
|
-
options: { maxSphereSize: number },
|
|
17
|
+
options: { maxSphereSize: number; diaIDs: string[] },
|
|
18
18
|
) {
|
|
19
|
-
const { maxSphereSize } = options;
|
|
19
|
+
const { maxSphereSize, diaIDs } = options;
|
|
20
20
|
|
|
21
21
|
molecule.addImplicitHydrogens();
|
|
22
22
|
molecule.addMissingChirality();
|
|
@@ -24,16 +24,16 @@ export function getFilteredIDiaIDs(
|
|
|
24
24
|
|
|
25
25
|
const molfile = molecule.toMolfile();
|
|
26
26
|
|
|
27
|
-
let groupedDiaIDs =
|
|
27
|
+
let groupedDiaIDs = groupDiastereotopicAtomIDs(diaIDs, molecule, {
|
|
28
|
+
atomLabel: 'C',
|
|
29
|
+
});
|
|
28
30
|
|
|
29
|
-
let carbonDiaIDs = groupedDiaIDs
|
|
30
|
-
|
|
31
|
-
|
|
32
|
-
|
|
33
|
-
|
|
34
|
-
|
|
35
|
-
return a.atomLabel < b.atomLabel ? 1 : -1;
|
|
36
|
-
}) as any;
|
|
31
|
+
let carbonDiaIDs = groupedDiaIDs.sort((a, b) => {
|
|
32
|
+
if (a.atomLabel === b.atomLabel) {
|
|
33
|
+
return b.counter - a.counter;
|
|
34
|
+
}
|
|
35
|
+
return a.atomLabel < b.atomLabel ? 1 : -1;
|
|
36
|
+
}) as any;
|
|
37
37
|
|
|
38
38
|
const OCL = molecule.getOCL();
|
|
39
39
|
for (const diaId of carbonDiaIDs) {
|
|
@@ -48,7 +48,6 @@ export function getFilteredIDiaIDs(
|
|
|
48
48
|
let toReturn = {
|
|
49
49
|
molfile,
|
|
50
50
|
carbonDiaIDs: carbonDiaIDs as GroupedDiaIDsWithHose,
|
|
51
|
-
groupedDiaIDs,
|
|
52
51
|
};
|
|
53
52
|
|
|
54
53
|
return toReturn;
|
|
@@ -1,16 +1,17 @@
|
|
|
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';
|
|
5
4
|
import {
|
|
6
5
|
getGroupedDiastereotopicAtomIDs,
|
|
7
6
|
getPathsInfo,
|
|
7
|
+
groupDiastereotopicAtomIDs,
|
|
8
8
|
} from 'openchemlib-utils';
|
|
9
9
|
import type {
|
|
10
10
|
AtomInfo,
|
|
11
11
|
GroupDiastereotopicAtomIDs,
|
|
12
12
|
PathInfo,
|
|
13
13
|
} from 'openchemlib-utils';
|
|
14
|
+
import { Molecule } from 'openchemlib/full';
|
|
14
15
|
|
|
15
16
|
import { setIDs } from '../../peaks/util/setIDs';
|
|
16
17
|
import type { NMRSignal1D } from '../../signals/NMRSignal1D';
|
|
@@ -86,6 +87,10 @@ export interface Predict2DOptions {
|
|
|
86
87
|
* @default false
|
|
87
88
|
*/
|
|
88
89
|
includeDiagonal?: boolean;
|
|
90
|
+
/**
|
|
91
|
+
* diastereotopic atom ids of the molecule.
|
|
92
|
+
*/
|
|
93
|
+
diaIDs?: string[];
|
|
89
94
|
}
|
|
90
95
|
|
|
91
96
|
export interface PredictOptions {
|
|
@@ -125,9 +130,12 @@ export async function predict2D(
|
|
|
125
130
|
) {
|
|
126
131
|
checkFromTo(options);
|
|
127
132
|
|
|
133
|
+
molecule.addImplicitHydrogens();
|
|
134
|
+
|
|
128
135
|
let {
|
|
129
136
|
from,
|
|
130
137
|
to,
|
|
138
|
+
diaIDs,
|
|
131
139
|
minLength = 0,
|
|
132
140
|
maxLength,
|
|
133
141
|
predictOptions = {},
|
|
@@ -137,10 +145,6 @@ export async function predict2D(
|
|
|
137
145
|
includeDiagonal = false,
|
|
138
146
|
} = options;
|
|
139
147
|
|
|
140
|
-
molecule.addImplicitHydrogens();
|
|
141
|
-
|
|
142
|
-
let diaIDs = getGroupedDiastereotopicAtomIDs(molecule);
|
|
143
|
-
|
|
144
148
|
const pathsInfo = getPathsInfo(molecule, {
|
|
145
149
|
fromLabel: from,
|
|
146
150
|
toLabel: to,
|
|
@@ -148,8 +152,12 @@ export async function predict2D(
|
|
|
148
152
|
maxLength,
|
|
149
153
|
});
|
|
150
154
|
|
|
155
|
+
const groupedDiaIDS = diaIDs
|
|
156
|
+
? groupDiastereotopicAtomIDs(diaIDs, molecule)
|
|
157
|
+
: getGroupedDiastereotopicAtomIDs(molecule);
|
|
158
|
+
|
|
151
159
|
let diaIDswithAtomInfo: GroupDiastereotopicAtomIDsWithAtomInfo[] = [];
|
|
152
|
-
for (let diaID of
|
|
160
|
+
for (let diaID of groupedDiaIDS) {
|
|
153
161
|
diaIDswithAtomInfo.push({
|
|
154
162
|
...diaID,
|
|
155
163
|
pathInfo: JSON.parse(
|