@datagrok-libraries/bio 5.63.7 → 5.64.0

package/src/utils/macromolecule/utils.d.ts

@@ -72,6 +72,8 @@ export declare const splitterAsFastaSimple: SplitterFunc;
  * @return {SplitterFunc}
  */
 export declare function getSplitterWithSeparator(separator: string, limit?: number | undefined): SplitterFunc;
+export declare const RNA_HELM_TRIPLET_MONOMER_REG: RegExp;
+export declare const RNA_HELM_TERMINAL_PHOSPHATELESS_MONOMER_REG: RegExp;
 /** Splits Helm string to monomers, but does not replace monomer names to other notation (e.g. for RNA).
  * Only for linear polymers, does not split RNA for ribose and phosphate monomers.
  * EG byciclic helm: PEPTIDE1{F}|PEPTIDE2{[dI].[Trp_Ome].[Asp_OMe].[Cys_Bn].[meG].[Phe_3Cl].[dD].T.[dI].T.[dK].[aG].[3Pal].[xiIle].[meD].[Ala_tBu]}|PEPTIDE3{L.[Pro_4Me3OH].S.[NMe2Abz].Q.[3Pal].[xiIle].[D-Hyp].[Ala_tBu].[dI].[Trp_Ome].[Asp_OMe].N.[meG].[Phe_34diCl].[Phe_34diCl]}$PEPTIDE2,PEPTIDE2,16:R2-1:R1|PEPTIDE3,PEPTIDE3,16:R2-1:R1|PEPTIDE3,PEPTIDE2,10:R3-1:R3|PEPTIDE1,PEPTIDE2,1:R2-9:R3$$$V2.0

package/src/utils/macromolecule/utils.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"utils.d.ts","sourceRoot":"","sources":["utils.ts"],"names":[],"mappings":"AACA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAOtC,OAAO,EAEL,aAAa,EAAE,aAAa,EAAE,YAAY,EAC1C,YAAY,EACZ,WAAW,EAAE,eAAe,EAC5B,YAAY,EACb,MAAM,SAAS,CAAC;AACjB,OAAO,EAAC,QAAQ,EAA+E,MAAM,UAAU,CAAC;AAChH,OAAO,EAAC,UAAU,EAAC,MAAM,oBAAoB,CAAC;AAI9C,OAAO,EAAC,UAAU,EAAC,MAAM,eAAe,CAAC;AAIzC,OAAO,EAAY,YAAY,EAAC,MAAM,mBAAmB,CAAC;AAC1D,OAAO,EAAC,QAAQ,EAAE,WAAW,EAAC,MAAM,kBAAkB,CAAC;AAGvD,qBAAa,qBAAsB,YAAW,YAAY;IA4CtD,OAAO,CAAC,QAAQ,CAAC,KAAK;IACtB,OAAO,CAAC,QAAQ,CAAC,kBAAkB;IA5CrC,IAAI,MAAM,IAAI,MAAM,CAA8B;IAElD,IAAI,SAAS,IAAI,aAAa,GAAG,SAAS,CAEzC;IAED,KAAK,CAAC,MAAM,EAAE,MAAM,GAAG,OAAO;IAI9B,4DAA4D;IAC5D,YAAY,CAAC,MAAM,EAAE,MAAM,GAAG,MAAM;IAOpC,WAAW,CAAC,MAAM,EAAE,MAAM,GAAG,MAAM;IAMnC,kBAAkB,CAAC,KAAK,EAAE,MAAM,EAAE,GAAG,EAAE,MAAM,GAAG,MAAM,EAAE;IAQxD,iBAAiB,CAAC,KAAK,EAAE,MAAM,EAAE,GAAG,EAAE,MAAM,GAAG,MAAM,EAAE;IAMvD,IAAI,WAAW,IAAI,MAAM,CAExB;gBAGkB,KAAK,EAAE,eAAe,EACtB,kBAAkB,EAAE,MAAM;CAE9C;AAGD;;GAEG;AACH,qBAAa,YAAa,SAAQ,qBAAqB;IAGnD,SAAS,CAAC,cAAc,EAAE,MAAM,EAAE,EAAE;IACpC,OAAO,CAAC,QAAQ,CAAC,WAAW;IAH9B,OAAO,CAAC,YAAY,CAAiB;gBAEzB,cAAc,EAAE,MAAM,EAAE,EAAE,EAAE,6DAA6D;IAClF,WAAW,EAAE,MAAM,EAAE,4DAA4D;IAClG,YAAY,EAAE,YAAY,EAAE,EAAE,gDAAgD;IAC9E,kBAAkB,EAAE,MAAM;IAK5B,SAAS,CAAC,UAAU,EAAE,aAAa,GAAG,SAAS,CAAa;IAC5D,IAAI,SAAS,IAAI,aAAa,CAG7B;IAED,SAAS,CAAC,gBAAgB,IAAI,aAAa;CAoD5C;AAED,uEAAuE;AACvE,qBAAa,eAAgB,SAAQ,YAAY;IACtC,YAAY,CAAC,MAAM,EAAE,MAAM,GAAG,MAAM;IAUpC,WAAW,CAAC,MAAM,EAAE,MAAM,GAAG,MAAM;gBAMhC,YAAY,EAAE,MAAM,EAAE,EAAE,EAAE,kBAAkB,EAAE,MAAM;cAI7C,gBAAgB,IAAI,aAAa;CA8CrD;AAGD,qBAAa,sBAAuB,YAAW,YAAY;IA2CvD,OAAO,CAAC,QAAQ,CAAC,IAAI;IA1CvB,IAAI,MAAM,IAAI,MAAM,CAA6B;IAEjD,KAAK,CAAC,MAAM,EAAE,MAAM,GAAG,OAAO;IAI9B,YAAY,CAAC,MAAM,EAAE,MAAM,GAAG,MAAM;IAQpC,WAAW,CAAC,MAAM,EAAE,MAAM,GAAG,MAAM;IAMnC,kBAAkB,CAAC,KAAK,EAAE,MAAM,EAAE,GAAG,EAAE,MAAM,GAAG,MAAM,EAAE;IAWxD,iBAAiB,CAAC,KAAK,EAAE,MAAM,EAAE,GAAG,EAAE,MAAM,GAAG,MAAM,EAAE;IAMvD,IAAI,WAAW,IAAI,MAAM,CAExB;gBAGkB,IAAI,EAAE,MAAM;CAEhC;AAED;;;;;GAKG;AACH,wBAAgB,cAAc,CAAC,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,SAAS,EAAE,MAAM,EAAE,QAAQ,EAAE,YAAY,GAAG,WAAW,CAKhH;AAyBD;;;;GAIG;AACH,eAAO,MAAM,eAAe,EAAE,YAc7B,CAAC;AAEF,eAAO,MAAM,qBAAqB,EAAE,YAEnC,CAAC;AAEF;;;;GAIG;AACH,wBAAgB,wBAAwB,CAAC,SAAS,EAAE,MAAM,EAAE,KAAK,GAAE,MAAM,GAAG,SAAqB,GAAG,YAAY,CAgB/G;AAGD,eAAO,MAAM,4BAA4B,QAAkG,CAAC;AAE5I,eAAO,MAAM,2CAA2C,QAAqE,CAAC;AAC9H;;;;;;;GAOG;AACH,eAAO,MAAM,cAAc,EAAE,YA8B5B,CAAC;AAEF,wBAAgB,cAAc,CAAC,GAAG,EAAE,MAAM,GAAG,YAAY,CA2BxD;AAGD,4EAA4E;AAC5E,MAAM,MAAM,kBAAkB,GAAG,CAAC,YAAY,EAAE,MAAM,EAAE,KAAK,EAAE,MAAM,KAAK,MAAM,CAAC;AAEjF;;;;;GAKG;AACH,wBAAgB,WAAW,CAAC,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,MAAM,EAAE,KAAK,GAAE,MAAM,GAAG,SAAqB,GAAG,YAAY,CAajH;AAID,+CAA+C;AAC/C,wBAAgB,cAAc,CAAC,KAAK,EAAE,MAAM,EAAE,kBAAkB,EAAE,MAAM,GAAG,MAAM,CAQhF;AAED,MAAM;AACN,wBAAgB,WAAW,CAAC,QAAQ,EAAE,QAAQ,GAAG,GAAG,CAAC,MAAM,CAAC,CAW3D;AAED;;;;;GAKG;AACH,wBAAgB,qBAAqB,CAAC,IAAI,EAAE,YAAY,EAAE,QAAQ,EAAE,GAAG,CAAC,MAAM,CAAC,EAAE,SAAS,GAAE,MAAY,GAAG,MAAM,CAchH;AAED,+BAA+B;AAC/B,wBAAgB,cAAc,CAAC,IAAI,EAAE,YAAY,EAAE,UAAU,EAAE,aAAa,EAAE,EAAE,SAAS,GAAE,MAAY,UAetG;AAED,wBAAgB,kBAAkB,CAAC,IAAI,EAAE,YAAY,EAAE,UAAU,EAAE,aAAa,EAAE,EAAE,SAAS,GAAE,MAAY,UAe1G;AAED;;;;GAIG;AACH,wBAAgB,aAAa,CAAC,MAAM,EAAE,EAAE,CAAC,MAAM,EAAE,SAAS,EAAE,UAAU,EAAE,SAAS,GAAE,MAAU,GAAG,UAAU,CAYzG;AAED,wBAAgB,gBAAgB,CAAC,WAAW,EAAE,MAAM,GAAG,UAAU,CAWhE;AAED,wBAAgB,YAAY,CAAC,EAAE,EAAE,EAAE,CAAC,SAAS,GAAG,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,GAAG,IAAI,CASvE;AAED,wBAAgB,qBAAqB,CAAC,EAAE,EAAE,WAAW,GAAG,QAAQ,CAa/D"}

package/src/utils/macromolecule/utils.js

@@ -305,6 +305,10 @@ export function getSplitterWithSeparator(separator, limit = undefined) {
         }
     };
 }
+// this scary thing is a pattern for matching HELM RNA notation with most complex cases like [Sug(smt)]([NNs])[pm()].
+export const RNA_HELM_TRIPLET_MONOMER_REG = /^((?:[^\[\]()]|\[[^\[\]]*\])+)\(((?:[^\[\]()]|\[[^\[\]]*\])+)\)((?:[^\[\]()]|\[[^\[\]]*\])+)$/;
+// this one matches the terminal phosphate-less monomer in RNA HELM notation, e.g. [dR](A) or [R](A)
+export const RNA_HELM_TERMINAL_PHOSPHATELESS_MONOMER_REG = /^((?:[^\[\]()]|\[[^\[\]]*\])+)\(((?:[^\[\]()]|\[[^\[\]]*\])+)\)$/;
 /** Splits Helm string to monomers, but does not replace monomer names to other notation (e.g. for RNA).
  * Only for linear polymers, does not split RNA for ribose and phosphate monomers.
  * EG byciclic helm: PEPTIDE1{F}|PEPTIDE2{[dI].[Trp_Ome].[Asp_OMe].[Cys_Bn].[meG].[Phe_3Cl].[dD].T.[dI].T.[dK].[aG].[3Pal].[xiIle].[meD].[Ala_tBu]}|PEPTIDE3{L.[Pro_4Me3OH].S.[NMe2Abz].Q.[3Pal].[xiIle].[D-Hyp].[Ala_tBu].[dI].[Trp_Ome].[Asp_OMe].N.[meG].[Phe_34diCl].[Phe_34diCl]}$PEPTIDE2,PEPTIDE2,16:R2-1:R1|PEPTIDE3,PEPTIDE3,16:R2-1:R1|PEPTIDE3,PEPTIDE2,10:R3-1:R3|PEPTIDE1,PEPTIDE2,1:R2-9:R3$$$V2.0
@@ -323,10 +327,22 @@ export const splitterAsHelm = (seq) => {
     // since we removed }|, need to add } to last part
     for (let i = 0; i < spList.length - 1; i++)
         spList[i] = spList[i] + '}';
-    const mListSplit = spList
-        .map((sp) => (sp.match(/(?<=\{).+(?=})/)?.[0]?.split('.') ?? [])
-        .map((m) => cleanupHelmSymbol(m)));
     const polymerTypes = spList.map((sp) => sp.replace(/\d{1,2}\{.+\}/, ''));
+    const mListSplit = spList
+        .map((sp, i) => (sp.match(/(?<=\{).+(?=})/)?.[0]?.split('.') ?? [])
+        .flatMap((m, k, fList) => {
+        if (polymerTypes[i] === "RNA" /* PolymerTypes.RNA */) {
+            const match = RNA_HELM_TRIPLET_MONOMER_REG.exec(m);
+            if (match != null)
+                return [cleanupHelmSymbol(match[1]), cleanupHelmSymbol(match[2]), cleanupHelmSymbol(match[3])];
+            if (k === fList.length - 1) { // if its the last monomer, it can be phosphate-less, so try to match it with another regex
+                const terminalMatch = RNA_HELM_TERMINAL_PHOSPHATELESS_MONOMER_REG.exec(m);
+                if (terminalMatch != null)
+                    return [cleanupHelmSymbol(terminalMatch[1]), cleanupHelmSymbol(terminalMatch[2])];
+            }
+        }
+        return [cleanupHelmSymbol(m)];
+    }));
     const res = new HelmSplitted(mListSplit, connectionsPart ?? '', polymerTypes, GapOriginals[NOTATION.HELM]);
     return res;
 };

package/src/utils/macromolecule/utils.js.map

@@ -1 +1 @@
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