npm - @datagrok-libraries/bio - Versions diffs - 5.65.0 → 5.65.2 - Mend

@datagrok-libraries/bio 5.65.0 → 5.65.2

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package/CLAUDE.md +50 -35
package/package.json +1 -1
package/src/monomer-works/to-atomic-level.d.ts.map +1 -1
package/src/monomer-works/to-atomic-level.js +191 -49
package/src/monomer-works/to-atomic-level.js.map +1 -1
package/src/utils/cell-renderer-async-base.d.ts.map +1 -1
package/src/utils/cell-renderer-async-base.js +1 -0
package/src/utils/cell-renderer-async-base.js.map +1 -1
package/src/utils/cell-renderer-back-base.d.ts +1 -0
package/src/utils/cell-renderer-back-base.d.ts.map +1 -1
package/src/utils/cell-renderer-back-base.js +6 -1
package/src/utils/cell-renderer-back-base.js.map +1 -1

package/CLAUDE.md CHANGED Viewed

@@ -65,9 +65,9 @@ This decouples the library from concrete package implementations, allowing packa
 | File | Purpose |
 |---|---|
-| `types.ts` | Re-exports all HELM types from `@datagrok-libraries/helm-web-editor` and `js-draw-lite`: `HelmType`, `HelmAtom`, `HelmBond`, `HelmMol`, `HelmEditor`, `PolymerType`, `MonomerType`, `IHelmWebEditor`, `ISeqMonomer`, `MonomerSetType`, etc. |
+| `types.ts` | Re-exports HELM types from `@datagrok-libraries/helm-web-editor` and `js-draw-lite`: `HelmType`, `HelmAtom` / `Atom` / `IJsAtom`, `HelmBond` / `Bond`, `HelmMol` / `Mol`, `HelmEditor` / `Editor`, `MonomerExplorer`, `PolymerType`, `MonomerType`, `IHelmWebEditor`, `ISeqMonomer`, `MonomerSetType`, `WebEditorRGroups`, `MonomersFuncs`, `TabDescType`, `IBio` / `IHelmBio`, `HelmString`, `Point`, browser-side singletons `HweWindow` / `ScilModuleType` / `JSDraw2ModuleType` / `OrgType` / `DojoType` / `DojoxType` |
 | `consts.ts` | Re-exports `HelmTypes`, `MonomerTypes`, `PolymerTypes`, `MonomerNumberingTypes`, `HelmTabKeys` |
-| `helm-helper.ts` | `IHelmHelper` interface (parse, removeGaps, getMolfiles, createHelmInput, createWebEditorApp), `HelmInputBase` abstract class, `HelmNotSupportedError`, `getHelmHelper()` factory, `getMonomerHandleArgs()` helper. Augments `ui.input` with `helmAsync()` |
+| `helm-helper.ts` | `IHelmHelper` interface — `parse()`, `removeGaps()`, `getMolfiles()`, `createHelmInput()`, `createHelmWebEditor()`, `createWebEditorApp()`, `getHoveredAtom()`, plus monomer-funcs hooks (`originalMonomersFuncs` getter, `buildMonomersFuncsFromLib()`, `overrideMonomersFuncs()` / `revertOriginalMonomersFuncs()`) and `seqHelper` getter. `HelmInputBase` abstract class. `HelmNotSupportedError` (+ `HelmNotSupportedErrorType`). `getHelmHelper()` factory. `getMonomerHandleArgs()` helper. `IHelmInputInitOptions`, `HelmConvertRes` exported. Augments `ui.input` with `helmAsync()` |
 | `utils.ts` | `cleanupHelmSymbol()` — strips brackets from HELM monomer symbols |
 ### `molecule/` — 2D Molecule Column Handling
@@ -93,23 +93,23 @@ The core engine for converting macromolecule sequences into V3000 molfiles.
 | File | Purpose |
 |---|---|
-| `types.ts` | Core types: `MonomerGraph` (atoms, bonds, R-groups), `MolGraph` (assembled molecule graph), `MonomerMapValue` (atom/bond indices per position), `MonomerSequenceDict`, `SeqToMolfileWorkerInput/Output`, `LibSettings` |
-| `consts.ts` | V2K/V3K parsing tokens, precision factors, canonical nucleotide component symbols (ribose, deoxyribose, phosphate) |
-| `monomer-works.ts` | `MonomerWorks` class — wraps `IMonomerLib`, provides `getMonomerMolfile()`. `helmTypeToPolymerType()` converter |
-| `to-atomic-level.ts` | **Core engine.** `seqColToMolFileColumn()` — converts macromolecule column to molfile column. Handles molfile parsing, V2K→V3K conversion, spatial adjustment (rotation, flipping, coordinate shifting), R-group capping, stereo-center handling, and final V3K assembly |
-| `to-atomic-level-utils.ts` | Molfile assembly engine: `buildMolfileFromSeq()` — chains monomers into a complete V3K molfile. Handles peptide bonds, nucleotide assembly (sugar+phosphate+base), terminal capping |
-| `seq-to-molfile.ts` | Parallel orchestration: `seqToMolfile()` — spawns Web Workers for parallel conversion. `getHighlightMoleculeData()` — builds per-monomer atom/bond coloring for highlights |
-| `seq-to-molfile-worker.ts` | Web Worker entry point — receives sequence chunks, calls `buildMolfileFromSeq()`, posts results back |
-| `monomer-hover.ts` | `addMonomerHoverLink()` — creates hover links between sequence cells and molecule cells with LRU-cached monomer maps. `executeHoverLinks()` / `getHoverLinks()` / `addHoverLink()` |
-| `monomer-utils.ts` | Analytics: `encodeMonomerSymbol()` (Unicode encoding), `getMonomerMolfiles()`, `sdfToJson()` (SDF→HELM library conversion), `calculatePositionChemSimilarity()`, `monomerPairwiseSimilarity()`, `getSubstitutionMatrix()` |
-| `lib-settings.ts` | `loadLibSettings()` / `saveLibSettings()` — user-specific monomer library preferences with chunked storage |
-| `utils.ts` | Small shared helpers: `getAtomicLevelColName()`, `helmTypeToNotation()`, `hexToPercentRgba()` |
+| `types.ts` | Core types: `Atoms` / `Bonds` / `MonomerMetadata` (parsed-molfile data), `MolGraph` (assembled molecule graph) + `MonomerMolGraphMap` + `getMolGraph` / `hasMolGraph` / `setMolGraph` helpers, `LibMonomerKey`, `MonomerMap` / `MonomerMapValue` / `MolfileWithMap`, `LoopVariables` / `LoopConstants` / `NumberWrapper`, `Point`, `ITypedArray`, `UserLibSettings`, `NucleotideRole` enum (`SUGAR` / `BASE` / `PHOSPHATE` / `TERMINAL_5P` / `TERMINAL_3P`), `SeqToMolfileWorkerData` / `SeqToMolfileWorkerRes` |
+| `consts.ts` | `monomerWorksConsts` object — V2K/V3K parsing tokens, `PRECISION_FACTOR`, canonical nucleotide component keys (`RIBOSE` / `DEOXYRIBOSE` / `PHOSPHATE`), `OXYGEN` / `HYDROGEN` element symbols |
+| `monomer-works.ts` | `MonomerWorks` class — wraps `IMonomerLib`, provides `getMonomerMolfile()`. `helmTypeToPolymerType()` converter. `IMolfileConverter` interface |
+| `to-atomic-level.ts` | **Core engine.** `_toAtomicLevel()` — converts macromolecule column to V3000 molfile column. HELM RNA path (triples mode) keeps per-position sugar/base/phosphate (via `getMonomerSequencesArray`, `getMonomersDictFromLib`, `buildRolesForHelmRna`); legacy path uses default ribose/deoxyribose/phosphate. Handles V2K→V3K conversion (`convertMolfileToV3K`, `fixV2000MolfileRAtomLines`), atom/bond block parsing (`parseAtomBlock` is internal; `parseBondBlock`, `parseAtomAndBondCounts`, `parseCapGroups`, `parseCapGroupIdxMap` / `parseCapGroupIdxMapV2K` / `parseCapGroupIdxMapV3K` are exported), R-group capping, stereo-center handling, V3K serialization (`convertMolGraphToMolfileV3K`), capped-monomer rendering (`getSymbolToCappedMolfileMap`, `capPeptideMonomer`). The geometric pipeline (`adjustSugarMonomerGraph`, `adjustPhosphateMonomerGraph`, `adjustBaseMonomerGraph`, `adjustPeptideMonomerGraph`) places R-attached atoms (`terminalNodes`) on the OX axis with R3 / branch up; the sugar branch is overridden so the base is placed above the topmost atom for non-canonical sugars (e.g. LNA's 2,4-bridge). `setShiftsAndTerminalNodes` injects an O at the R1 cap position when the cap is `H` so phosphorothioate-style linkers (sp, en, …) keep a real C-O-P bridging atom |
+| `to-atomic-level-utils.ts` | Molfile assembly engine: `monomerSeqToMolfile()` — chains monomers into a complete V3K molfile (peptide bonds, nucleotide assembly: sugar+base+phosphate, terminal capping). `runTriplesAssembly()` (internal) handles HELM RNA per-row triples including 5'/3' terminal modifiers (Chol / GalNAc / Bio) and missing-trailing-phosphate. `getFormattedMonomerLib()` (lib → per-symbol object map). `keepPrecision()` (coordinate rounding helper) |
+| `seq-to-molfile.ts` | `seqToMolFileWorker()` — orchestrates the molfile column build (single-threaded today; the `Worker` plumbing is wired but disabled — runs synchronously per row). `getMolHighlight()` — builds an `ISubstruct` from per-monomer atom/bond ranges for hover highlights. `SeqToMolfileResult` type |
+| `seq-to-molfile-worker.ts` | Web Worker entry point — receives `SeqToMolfileWorkerData`, calls `monomerSeqToMolfile()`, posts `SeqToMolfileWorkerRes` back |
+| `monomer-hover.ts` | `addMonomerHoverLink()` — wires hover from a sequence cell to a molecule cell with LRU-cached monomer maps. `execMonomerHoverLinks()` / `getMonomerHoverLinks()`. `MonomerHoverLinksTemp` column-tag constant |
+| `monomer-utils.ts` | Analytics: `encodeMonomers()` (Unicode encoding of monomer symbols for cosine-distance use), `getMolfilesFromSeq()` / `getMolfilesFromSingleSeq()` (per-position molfile assembly), `createMomomersMolDict()`, `createJsonMonomerLibFromSdf()` (SDF table → HELM JSON library) |
+| `lib-settings.ts` | `getUserLibSettings()` / `setUserLibSettings()` — user-specific monomer library preferences with chunked storage |
+| `utils.ts` | Small shared helpers: `getUnusedColName()`, `getMolColName()`, `alphabetToPolymerType()`, `hexToPercentRgb()`. `MonomerHoverLink` type |
 **Data flow for sequence → molfile conversion:**
-1. `seqColToMolFileColumn()` in `to-atomic-level.ts` is the entry point
-2. It parses monomer molfiles from the library into `MonomerGraph` objects
-3. `seqToMolfile()` in `seq-to-molfile.ts` spawns Web Workers
-4. Each worker (`seq-to-molfile-worker.ts`) calls `buildMolfileFromSeq()` from `to-atomic-level-utils.ts`
+1. `_toAtomicLevel()` in `to-atomic-level.ts` is the entry point. HELM RNA columns stay in triples mode (per-position sugar / base / phosphate); other notations convert to separator first.
+2. It parses monomer molfiles from the library into `MolGraph` objects (`getMonomersDictFromLib` → `getMolGraph` per symbol).
+3. `seqToMolFileWorker()` in `seq-to-molfile.ts` iterates rows.
+4. Each row calls `monomerSeqToMolfile()` from `to-atomic-level-utils.ts`, which threads the row through the geometric assembly loop. The chirality engine (`Chem:convertToV3KViaOCL`) is applied to the resulting column to add `STEABS` blocks.
 ### `utils/` — Core Utilities
@@ -117,13 +117,15 @@ The core engine for converting macromolecule sequences into V3000 molfiles.
 | File | Purpose |
 |---|---|
-| `types.ts` | **Key file.** `ISplitted` (split sequence interface), `INotationProvider` (notation-specific behavior), `SplitterFunc` type, `CandidateType` (alphabet detection), `SeqColStats` / `SeqColStatsCached` |
-| `consts.ts` | **Key file.** `NOTATION` enum (FASTA, SEPARATOR, HELM), `ALIGNMENT` enum, `ALPHABET` enum (DNA, RNA, PT, UN), `TAGS` (column tag names for units, aligned, alphabet, separator, region), `GAP_SYMBOL`, `ALPHABET_CHARS`, regex patterns for FASTA/HELM parsing |
-| `utils.ts` | **Largest utility file.** All `Splitter` implementations: `SplitterBase`, `SplitterFasta`, `SplitterHelm`, `SplitterBiln`. Splitter factory functions. Alphabet detection via cosine similarity. Palette selection. Monomer abbreviation. `getJoiner()`, `getAlphabetSimilarity()`, `getStats()`, `candidateStats()` |
+| `types.ts` | **Key file.** `ISeqSplitted` (split sequence interface) + `SeqSplittedBase`, `INotationProvider` (notation-specific behavior) + `NotationProviderBase`, `SplitterFunc` type, `IMonomerCanonicalizer`, `CandidateType` / `CandidateSimType` (alphabet detection), `MonomerFreqs`, `SeqColStats`, graph types `ISeqConnection` / `ISeqGraphInfo` |
+| `consts.ts` | **Key file.** `NOTATION` enum (FASTA, SEPARATOR, HELM, BILN, CUSTOM), `ALIGNMENT` enum, `ALPHABET` enum (DNA, RNA, PT, UN), `TAGS` enum (column tag names — `units`, `aligned`, `alphabet`, `separator`, `region`, plus also exported as `BioTags`), `Alphabets` namespace (per-alphabet character sets), `GAP_SYMBOL`, `GapOriginals`, `candidateAlphabets`, `monomerRe` / `helmRe` / `helmPp1Re`, `MONOMER_MOTIF_SPLITTER`, `MONOMER_CANONICALIZER_FUNC_TAG` / `MONOMER_CANONICALIZER_TEMP`, `NOTATION_PROVIDER_CONSTRUCTOR_ROLE`, `positionSeparator` |
+| `utils.ts` | **Largest utility file.** Splitter implementations: `StringListSeqSplitted` (separator), `FastaSimpleSeqSplitted`, `HelmSplitted` (with graph info), `BilnSeqSplitted` (cycles/connections). Splitter factory funcs: `splitterAsFasta`, `splitterAsFastaSimple`, `splitterAsHelm`, `splitterAsBiln`, `getSplitterWithSeparator`, `getSplitter`. Alphabet detection: `detectAlphabet`, `detectHelmAlphabet`, `getAlphabet`, `getAlphabetSimilarity`, `getStatsForCol`, `pickUpPalette` / `pickUpSeqCol` / `getPaletteByType`. Monomer abbreviation (`monomerToShort`). HELM helpers: `polymerTypeToHelmType`, `RNA_HELM_TRIPLET_MONOMER_REG`, `RNA_HELM_TERMINAL_PHOSPHATELESS_MONOMER_REG` |
 | `seq-handler.ts` | `ISeqHandler` interface — central abstraction for a macromolecule column: notation, alphabet, separator, splitter/joiner, HELM conversion, region extraction, distance function selection. `SeqValueBase` — wraps a single row value with `getOriginal()`, `getCanonical()`, `helm` |
 | `scoring.ts` | `ScoringMethod` enum + `calculateIdentityScoring()` / `calculateChemSimilarityScoring()` — sequence scoring vs reference |
 | `alignment.ts` | `pairwiseAlignmentWithEmptyPositions()` — Needleman-Wunsch alignment with gap penalties |
-| `monomers.ts` | Precomputed SMILES/fingerprints for 20 amino acids + 5 nucleotides. `calcMonomerFps()`, `matchMonomerToNatural()` |
+| `monomers.ts` | Precomputed SMILES + fingerprints for the 20 amino acids and 5 nucleotides: `naturalMonomers`, `naturalMonomerFps`, `getMorganFingerprint()`, `mostSimilarNaturalAnalog()` |
+| `annotations.ts` | Sequence-annotation type system: `AnnotationVisualType` / `AnnotationCategory` / `LiabilitySeverity` enums, `SeqAnnotation` / `SeqAnnotationHit` interfaces, `RowAnnotationData` row payload, default colors/opacity constants used by the annotation cell-renderer overlay |
+| `numbering-schemes.ts` | Antibody numbering scheme region definitions: `NumberingScheme` / `ChainType` enums, `SchemeRegionDef`, and `IMGT_REGIONS` / `KABAT_REGIONS` / `CHOTHIA_REGIONS` / `AHO_REGIONS` plus `SCHEME_REGIONS` lookup |
 | `index.ts` | Barrel re-exports for the macromolecule module |
 #### Cell Rendering
@@ -140,13 +142,18 @@ The core engine for converting macromolecule sequences into V3000 molfiles.
 | File | Purpose |
 |---|---|
-| `seq-helper.ts` | `ISeqHelper` interface + `getSeqHelper()` factory. `ISeqHelper` is the primary entry point for sequence operations: `getSeqHandler()`, `setNotationProvider()`, `getMonomersList()`, `helmToSmiles()`, `helmToMolfile()` |
+| `seq-helper.ts` | `ISeqHelper` interface + `getSeqHelper()` factory. `ISeqHelper` is the primary entry point for sequence operations: `helmToAtomicLevel()` / `helmToAtomicLevelSingle()` (column-wide and one-shot HELM → V3K molfile), `getSeqHandler()`, `getSeqMonomers()`, `setUnitsToFastaColumn()` / `setUnitsToSeparatorColumn()` / `setUnitsToHelmColumn()`, `getHelmToMolfileConverter()`. Also exports `ToAtomicLevelRes`, `IHelmToMolfileConverter` |
 | `const.ts` | HELM monomer library JSON schema field names (`HELM_REQUIRED_FIELD`, `HELM_OPTIONAL_FIELDS`, `HELM_RGROUP_FIELDS`), SDF-to-JSON mapping, dummy monomer template, encoding ranges |
-| `splitter.ts` | `joinDataFrames()` — splits aligned sequences into per-position columns |
+| `splitter.ts` | `splitAlignedSequences()` — splits aligned sequences into per-position columns |
 | `composition-table.ts` | `getCompositionTable()` — builds HTML monomer composition bar chart |
 | `fasta-handler.ts` | `FastaFileHandler` — parses FASTA files into DataFrames |
 | `generator.ts` | Test data generators for synthetic macromolecule columns |
-| `sequence-position-scroller.ts` | `SequencePositionScroller` — interactive MSA header with WebLogo tracks, conservation scoring, position slider, composition tooltips (~1600 lines) |
+| `sequence-position-scroller.ts` | MSA header / scroll bar engine: `MSAScrollingHeader`, abstract `MSAHeaderTrack`, plus `WebLogoTrack` and `ConservationTrack` track implementations. Renders sequence-logo + conservation tracks above an MSA grid with a scrollable position slider and composition tooltips |
+| `annotation-track.ts` | `AnnotationTrack` — `MSAHeaderTrack` subclass that overlays region/liability annotations on the MSA scroller |
+| `cell-renderer-annotations.ts` | `AnnotationRenderer` — paints region rectangles and liability underlines on the macromolecule cell renderer |
+| `macromolecule-highlight.ts` | Cross-package monomer highlight bus: `fireMacromoleculeHighlight()`, `setMacromoleculeMonomerHighlight()` / `setMacromoleculeMonomerHighlights()`, `clear*` siblings, `MACROMOLECULE_HIGHLIGHT_EVENT_ID` / `…_TEMP` / `…_ALPHA` constants, `MacromoleculeHighlightEntry` / `EventArgs` / `Colors` / `Target` / `RowSpec` types, `macromoleculeHighlightColorToCss()` |
+| `monomer-selection-dialog.ts` | `MonomerSelectionWidget` + `showMonomerSelectionDialog()` — picker dialog for choosing monomer symbols. `parseMonomerSymbolList()` parses comma/space-separated symbol input |
+| `sequence-column-input.ts` | `ISequenceColumnInput` / `SequenceColumnInputBase` + `createSequenceColumnInput()` — DG input that filters its choices to `Macromolecule` columns and exposes notation/alphabet metadata |
 | `data-provider.ts` | `getDataProviderFuncs()` — discovers registered data provider functions by semtype |
 | `docker.ts` | `awaitStatus()` — polls Docker container status until target state |
 | `syncer.ts` | `Syncer` — serializes concurrent async operations into sequential execution |
@@ -179,8 +186,8 @@ All viewer types follow `IXxxViewer` + property defaults pattern. Implementation
 | `types.ts` | `BiostructureData` type (binary/text with extension), `BiostructureDataJson` namespace for serialization |
 | `pdb-helper.ts` | `IPdbHelper` interface (parse, convert PDB/PDBQT/mol), `PdbAtomDataFrame` typed DataFrame |
 | `auto-dock-service.ts` | `IAutoDockService` interface (docking operations, Docker container management) |
-| `index.ts` | `PdbTag` constant export |
-| `format/` | PDB/PDBQT atom record parsing classes: `AtomRecordBase` → `PdbAtomRecord` / `PdbqtAtomRecord`, with coordinate parsing, chain/residue sorting, TER records |
+| `index.ts` | `TAGS` enum (currently just `TAGS.PDB` = `'.pdb'`) — column-tag identifier used for PDB-bearing data |
+| `format/` | PDB/PDBQT atom record parsing classes. `types-base.ts` defines the abstract `LineBase` and `AtomBase` (with shared coord/residue/chain parsing); `types-pdb.ts` and `types-pdbqt.ts` carry the `Pdb*` / `Pdbqt*` line implementations including TER records and chain/residue sorting; `types.ts` re-exports the public surface |
 ### `trees/` — Phylogenetic Tree Handling
@@ -198,8 +205,8 @@ All viewer types follow `IXxxViewer` + property defaults pattern. Implementation
 | File | Purpose |
 |---|---|
-| `monomer-lib-tests.ts` | `testExpectedMonomerLib()` — validates IMonomerLib against expected polymer type counts |
-| `palettes-tests.ts` | Tests for nucleotide and amino acid palette instantiation |
+| `monomer-lib-tests.ts` | `expectMonomerLib()` — validates `IMonomerLib` against expected polymer type counts |
+| `palettes-tests.ts` | `_testPaletteN()` / `_testPaletteAA()` — palette instantiation tests for nucleotide and amino acid palettes |
 ### Other
@@ -228,13 +235,14 @@ Monomers follow the Pistoia HELM JSON schema. The library system has three layer
 ### Sequence Splitting
-Sequences are split into per-position monomers via `SplitterFunc` implementations:
-- `SplitterFasta` — character-level splitting for FASTA notation
-- `SplitterBase` — separator-based splitting
-- `SplitterHelm` — HELM parsing with graph/connection info
-- `SplitterBiln` — BILN notation with cyclization marks
+Sequences are split into per-position monomers via `SplitterFunc` factories returning `ISeqSplitted`:
+- `splitterAsFastaSimple` / `splitterAsFasta` → `FastaSimpleSeqSplitted` — character-level splitting for FASTA notation (the multichar variant handles `[multi]` brackets)
+- `getSplitterWithSeparator` → `StringListSeqSplitted` — separator-based splitting
+- `splitterAsHelm` → `HelmSplitted` — HELM parsing with graph/connection info (`ISeqGraphInfo` exposes per-monomer `polymerTypes`, `cycles`, etc.)
+- `splitterAsBiln` → `BilnSeqSplitted` — BILN notation with cyclization marks
+- `getSplitter(notation, sep)` is the dispatcher used everywhere else
-The split result implements `ISplitted` with `getOriginal(pos)`, `getCanonical(pos)`, `isGap(pos)`, `length`.
+The split result implements `ISeqSplitted` with `getOriginal(pos)`, `getCanonical(pos)`, `isGap(pos)`, `length`, plus `graphInfo` on HELM. `SeqSplittedBase` is the abstract base for custom implementations.
 ### Cell Rendering Pipeline
@@ -256,7 +264,9 @@ Macromolecule grid cell rendering uses a layered async architecture:
 | Macromolecule handler interface (`ISeqHandler`) | `src/utils/macromolecule/seq-handler.ts` |
 | Notation/alphabet/tag constants | `src/utils/macromolecule/consts.ts` |
 | Sequence splitter implementations | `src/utils/macromolecule/utils.ts` |
-| Macromolecule type system (`ISplitted`, `SplitterFunc`) | `src/utils/macromolecule/types.ts` |
+| Macromolecule type system (`ISeqSplitted`, `SplitterFunc`) | `src/utils/macromolecule/types.ts` |
+| Antibody numbering scheme region maps | `src/utils/macromolecule/numbering-schemes.ts` |
+| Sequence-annotation type system | `src/utils/macromolecule/annotations.ts` |
 | Amino acid palettes & names | `src/aminoacids.ts` |
 | Nucleotide palettes & names | `src/nucleotides.ts` |
 | Non-standard monomer palettes | `src/unknown.ts` |
@@ -284,6 +294,11 @@ Macromolecule grid cell rendering uses a layered async architecture:
 | Sequence scoring (identity/similarity) | `src/utils/macromolecule/scoring.ts` |
 | Natural monomer fingerprints | `src/utils/macromolecule/monomers.ts` |
 | MSA position scroller/header | `src/utils/sequence-position-scroller.ts` |
+| MSA annotation track | `src/utils/annotation-track.ts` |
+| Annotation cell-renderer overlay | `src/utils/cell-renderer-annotations.ts` |
+| Cross-package monomer highlight bus | `src/utils/macromolecule-highlight.ts` |
+| Monomer picker dialog | `src/utils/monomer-selection-dialog.ts` |
+| Sequence column input (`Macromolecule`-only) | `src/utils/sequence-column-input.ts` |
 | Substructure filter framework | `src/substructure-filter/bio-substructure-filter-types.ts` |
 | Nucleotide sequence library (fast) | `src/ntseq/ntseq.js` |
 | RDKit module accessor | `src/chem/rdkit-module.ts` |

package/package.json CHANGED Viewed

@@ -8,7 +8,7 @@
     "access": "public"
   },
   "friendlyName": "Datagrok bio library",
-  "version": "5.65.0",
+  "version": "5.65.2",
   "description": "Bio utilities, types supporting Macromolecule, Molecule3D data",
   "dependencies": {
     "@datagrok-libraries/chem-meta": "^1.2.7",

package/src/monomer-works/to-atomic-level.d.ts.map CHANGED Viewed

	@@ -1 +1 @@
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package/src/monomer-works/to-atomic-level.js CHANGED Viewed

@@ -453,21 +453,26 @@ function setShiftsAndTerminalNodes(polymerType, monomerGraph, monomerSymbol, rol
             removeNodeAndBonds(monomerGraph, monomerGraph.meta.rNodes[2]);
         }
         else if (isPhosphate) {
-            // Phosphate flow assumes the chain bond comes IN at the substituted
-            // R1 atom (e.g. canonical p has R1 cap "OH" → atom is O, the bridging
-            // oxygen). Some phosphate variants (sp, en, ...) have R1 cap "H" —
-            // their R1 placeholder substitutes to H and gets removed by
-            // removeHydrogen. In that case the chain attaches DIRECTLY to the
-            // atom previously bonded to R1 (typically the central P), and we
-            // must keep terminalNodes[0] pointing at THAT atom (its original
-            // setTerminalNodes value), not at the soon-to-disappear H.
+            // Chain bond comes IN at the R1 cap atom. For canonical phosphates
+            // (R1 cap "OH" → cap atom is O) this is the bridging oxygen between
+            // the previous sugar's C3' and the central atom — exactly the
+            // chemistry we want.
+            //
+            // Variants with R1 cap "H" (sp, en, ...) substitute to H instead;
+            // the previous sugar (in the standard flow) has already given up its
+            // own 3'-O on the assumption that the linker will bring a bridging
+            // atom, and removeHydrogen would later strip the H, leaving the
+            // chain bond attached directly to the central atom (e.g., C3'-P
+            // instead of C3'-O-P). Promote the cap H to an O so the bridging
+            // atom exists in the assembled chain regardless of how the library
+            // happened to spell the cap. After the promotion both branches go
+            // through the same terminalNodes[0]=cap-atom code path.
             const r1Idx = monomerGraph.meta.rNodes[0] - 1;
             const r1AtomType = monomerGraph.atoms.atomTypes[r1Idx];
-            const r1IsH = r1AtomType?.toUpperCase() === C.HYDROGEN;
-            if (!r1IsH) {
-                monomerGraph.meta.terminalNodes[0] = monomerGraph.meta.rNodes[0];
-                shiftCoordinates(monomerGraph, -monomerGraph.atoms.x[monomerGraph.meta.terminalNodes[0] - 1], -monomerGraph.atoms.y[monomerGraph.meta.terminalNodes[0] - 1]);
-            }
+            if (r1AtomType?.toUpperCase() === C.HYDROGEN)
+                monomerGraph.atoms.atomTypes[r1Idx] = C.OXYGEN;
+            monomerGraph.meta.terminalNodes[0] = monomerGraph.meta.rNodes[0];
+            shiftCoordinates(monomerGraph, -monomerGraph.atoms.x[monomerGraph.meta.terminalNodes[0] - 1], -monomerGraph.atoms.y[monomerGraph.meta.terminalNodes[0] - 1]);
             setShifts(monomerGraph, polymerType);
             removeNodeAndBonds(monomerGraph, monomerGraph.meta.rNodes[1]);
         }
@@ -974,43 +979,180 @@ function adjustPeptideMonomerGraph(monomer) {
     }
 }
 function adjustPhosphateMonomerGraph(monomer) {
-    //need to rotate phosphate so that O-P-O is on OX axis, this is not always possible, but we can always
-    // make sure both O's are on the OX axis
-    const centeredNode = monomer.meta.rNodes[1] - 1; // Oxigen 1
-    const rotatedNode = monomer.meta.rNodes[0] - 1; // Oxygen
+    // Orient the linker so that the atoms connected to its R-groups lie on a
+    // horizontal line through the origin:
+    //   - terminalNodes[0] (atom connected to R1) sits at the origin
+    //   - terminalNodes[1] (atom connected to R2) sits on the +X ray
+    //   - rNodes[0] (R1 placeholder) ends up on the left (-X side)
+    //     and rNodes[1] (R2 placeholder) on the right (+X side)
+    //
+    // For a "small" linker (e.g. canonical phosphate) where R1 and R2 attach
+    // to the SAME central atom, terminalNodes[0] == terminalNodes[1] and we
+    // can't form a horizontal segment from a single atom — fall back to
+    // orienting the rNodes[0]→rNodes[1] vector along +X instead.
+    //
+    // No atom-type assumptions: this works for phosphate, phosphorothioate,
+    // sulfonate, carbonate or any other linker the library may carry as long
+    // as the R-groups are present.
     const x = monomer.atoms.x;
     const y = monomer.atoms.y;
-    // place nodeOne at origin
-    shiftCoordinates(monomer, -x[centeredNode], -y[centeredNode]);
-    // angle is measured between OY and the rotated node
-    const angle = findAngleWithOY(x[rotatedNode], y[rotatedNode]);
-    // rotate the centered graph so that O-P-O is on OX
-    rotateCenteredGraph(monomer.atoms, Math.PI / 2 - angle);
+    if (monomer.meta.terminalNodes.length === 0)
+        return;
+    const t0Idx = monomer.meta.terminalNodes[0] - 1;
+    const t1Idx = monomer.meta.terminalNodes.length > 1 ? monomer.meta.terminalNodes[1] - 1 : -1;
+    // 1. Center on terminalNodes[0]
+    shiftCoordinates(monomer, -x[t0Idx], -y[t0Idx]);
+    // 2. Pick the rotation reference. Prefer terminalNodes[1] when distinct
+    //    from terminalNodes[0]; otherwise fall back to rNodes[1] / rNodes[0].
+    let refX = 0;
+    let refY = 0;
+    if (t1Idx >= 0 && t1Idx !== t0Idx) {
+        refX = x[t1Idx];
+        refY = y[t1Idx];
+    }
+    else if (monomer.meta.rNodes.length > 1 && monomer.meta.rNodes[1] - 1 >= 0) {
+        refX = x[monomer.meta.rNodes[1] - 1];
+        refY = y[monomer.meta.rNodes[1] - 1];
+    }
+    else if (monomer.meta.rNodes.length > 0 && monomer.meta.rNodes[0] - 1 >= 0) {
+        // single-R linker — treat the R1 placeholder direction as the "incoming"
+        // (left) side, so flip its vector to land R2-ish geometry on +X.
+        refX = -x[monomer.meta.rNodes[0] - 1];
+        refY = -y[monomer.meta.rNodes[0] - 1];
+    }
+    if (refX !== 0 || refY !== 0) {
+        const angleFromOY = findAngleWithOY(refX, refY);
+        rotateCenteredGraph(monomer.atoms, -angleFromOY - Math.PI / 2);
+    }
+    // 3. Make sure R1 placeholder is on the left of R2 placeholder.
+    if (monomer.meta.rNodes.length >= 2) {
+        const r1Idx = monomer.meta.rNodes[0] - 1;
+        const r2Idx = monomer.meta.rNodes[1] - 1;
+        if (r1Idx >= 0 && r2Idx >= 0 && x[r1Idx] > x[r2Idx])
+            flipMonomerAroundOY(monomer);
+    }
 }
 function adjustSugarMonomerGraph(monomer, pointerToBranchAngle) {
-    // eslint-disable-next-line max-len
-    // sugars connect with R1 to previous nucleotide phosphate, R3 to the nucleobase and R2 to the next nucleotide phosphate
-    // need to adjust the graph so that R1 is looking left, R2 is looking right and R3 is looking up
+    // Sugars connect via R1 (to the previous linker), R2 (to the next linker),
+    // and R3 (to the branch — the nucleobase). Goal:
+    //   - terminalNodes[0] (atom connected to R1) at the origin
+    //   - terminalNodes[1] (atom connected to R2) on the +X ray
+    //     → atoms connected to R1/R2 are on a horizontal line
+    //   - rNodes[2] (R3 placeholder) lies in the upper half plane
+    //     → R3 (and the nucleobase that will attach there) points up
+    //
+    // The previous algorithm rotated rNodes[1] (the R2 placeholder atom) onto
+    // +X axis, which only worked when the molfile happened to place R2
+    // directly opposite terminalNodes[0]. For non-canonical sugars (modified
+    // riboses, sugar surrogates) this produced skewed layouts. Rotating
+    // terminalNodes[1] is robust to whatever atom types or bond directions
+    // the library uses.
     const x = monomer.atoms.x;
     const y = monomer.atoms.y;
-    let centeredNode = monomer.meta.terminalNodes[0] - 1;
-    const rotatedNode = monomer.meta.rNodes[1] - 1;
-    shiftCoordinates(monomer, -x[centeredNode], -y[centeredNode]);
-    // check if the sugar needs to be flipped around (mirrored)
-    // orient sugar with R3 pointing up
-    const r3Angle = findAngleWithOY(x[monomer.meta.rNodes[2] - 1], y[monomer.meta.rNodes[2] - 1]);
-    rotateCenteredGraph(monomer.atoms, -r3Angle);
-    // console.log(x[monomer.meta.rNodes[0] - 1], x[monomer.meta.rNodes[1] - 1]);
-    // if r1 is to the right of r2, flip the sugar around OY
-    if (x[monomer.meta.rNodes[0] - 1] > x[monomer.meta.rNodes[1] - 1])
-        flipMonomerAroundOY(monomer);
-    // angle is measured between OX and the rotated node
-    const angle = findAngleWithOY(x[rotatedNode], y[rotatedNode]);
-    // rotate the centered graph so that the rotated node in on OX
-    rotateCenteredGraph(monomer.atoms, 3 * Math.PI / 2 - angle);
-    pointerToBranchAngle.value = getAngleBetweenSugarBranchAndOY(monomer);
-    centeredNode = monomer.meta.terminalNodes[0] - 1;
-    shiftCoordinates(monomer, -x[centeredNode], -y[centeredNode]);
+    if (monomer.meta.terminalNodes.length === 0)
+        return;
+    const t0Idx = monomer.meta.terminalNodes[0] - 1;
+    const t1Idx = monomer.meta.terminalNodes.length > 1 ? monomer.meta.terminalNodes[1] - 1 : -1;
+    // 1. Center on terminalNodes[0]
+    shiftCoordinates(monomer, -x[t0Idx], -y[t0Idx]);
+    // 2. Rotate so terminalNodes[1] (the atom bonded to R2) lies on +X.
+    //    Skip when terminalNodes[1] is missing or coincides with t0
+    //    (degenerate sugar — fall back to rNodes[1] for orientation).
+    let refX = 0;
+    let refY = 0;
+    if (t1Idx >= 0 && t1Idx !== t0Idx) {
+        refX = x[t1Idx];
+        refY = y[t1Idx];
+    }
+    else if (monomer.meta.rNodes.length > 1 && monomer.meta.rNodes[1] - 1 >= 0) {
+        refX = x[monomer.meta.rNodes[1] - 1];
+        refY = y[monomer.meta.rNodes[1] - 1];
+    }
+    if (refX !== 0 || refY !== 0) {
+        const angleFromOY = findAngleWithOY(refX, refY);
+        rotateCenteredGraph(monomer.atoms, -angleFromOY - Math.PI / 2);
+    }
+    // 3. Flip around OX so R3 points up. Prefer the R3 placeholder itself,
+    //    fall back to terminalNodes[2] (atom connected to R3) when missing.
+    let r3y = null;
+    if (monomer.meta.rNodes.length > 2 && monomer.meta.rNodes[2] - 1 >= 0)
+        r3y = y[monomer.meta.rNodes[2] - 1];
+    else if (monomer.meta.terminalNodes.length > 2 && monomer.meta.terminalNodes[2] - 1 >= 0)
+        r3y = y[monomer.meta.terminalNodes[2] - 1];
+    if (r3y !== null && r3y < 0)
+        flipMonomerAroundOX(monomer);
+    // 4. Abnormal-sugar override: when the sugar's R3-attachment atom
+    //    (terminalNodes[2]) is NOT the topmost atom of the molecule, the
+    //    natural branch direction would push the base sideways or even down
+    //    (LNA, with its 2,4-O-CH2 bridge sitting above C1', is the canonical
+    //    example). In that case reposition the R3 placeholder directly above
+    //    the topmost real atom, so the branch shift puts the base's
+    //    terminalNodes[0] above the entire sugar with a vertical bond going
+    //    straight up. This is purely a 2D-depiction adjustment — it preserves
+    //    connectivity and only changes where the base atoms land in space.
+    repositionR3IfAbnormal(monomer);
+    // 5. Compute branch angle for the base alignment step. Default to 0
+    //    (straight up) when the sugar lacks the branch attachment — the base
+    //    placement code only runs when a base actually follows. The override
+    //    above, when triggered, places R3 directly above terminalNodes[2]
+    //    so this naturally evaluates to ~0.
+    if (monomer.meta.rNodes.length > 2 && monomer.meta.terminalNodes.length > 2 &&
+        monomer.meta.rNodes[2] - 1 >= 0 && monomer.meta.terminalNodes[2] - 1 >= 0)
+        pointerToBranchAngle.value = getAngleBetweenSugarBranchAndOY(monomer);
+    else
+        pointerToBranchAngle.value = 0;
+    // 6. Re-anchor terminalNodes[0] at the origin (rotation/flip preserve it,
+    //    but keep this as a safety net for floating-point drift).
+    const t0IdxFinal = monomer.meta.terminalNodes[0] - 1;
+    shiftCoordinates(monomer, -x[t0IdxFinal], -y[t0IdxFinal]);
+}
+/** When the sugar's R3-attachment atom (terminalNodes[2]) is not the
+ * topmost atom, move the R3 placeholder so it sits directly above the
+ * sugar's topmost real atom (with one bond length of vertical clearance).
+ * Sugars like LNA — with a methylene/oxygen bridge spanning over the
+ * face that carries C1' — fall into this branch.
+ *
+ * Only the R3 placeholder atom moves; the rest of the sugar (and the
+ * bond from terminalNodes[2] to rNodes[2]) is preserved. The bond ends
+ * up elongated and vertical, which is fine for SMILES (length is
+ * irrelevant to connectivity) and gives the chain a clean visual layout
+ * with the base above any bridging atoms. */
+function repositionR3IfAbnormal(monomer) {
+    if (monomer.meta.rNodes.length <= 2 || monomer.meta.terminalNodes.length <= 2)
+        return;
+    const r3 = monomer.meta.rNodes[2] - 1;
+    const t2 = monomer.meta.terminalNodes[2] - 1;
+    if (r3 < 0 || t2 < 0)
+        return;
+    const x = monomer.atoms.x;
+    const y = monomer.atoms.y;
+    // Topmost Y among atoms that will remain in the assembly: exclude the
+    // R-group placeholder positions (rNodes[*]), since those are either
+    // removed or reassigned during setShiftsAndTerminalNodes.
+    const rGroupSet = new Set();
+    for (const r of monomer.meta.rNodes) {
+        if (r >= 1)
+            rGroupSet.add(r - 1);
+    }
+    let topY = -Infinity;
+    for (let i = 0; i < y.length; ++i) {
+        if (!rGroupSet.has(i) && y[i] > topY)
+            topY = y[i];
+    }
+    if (!Number.isFinite(topY))
+        return;
+    // Tolerance: don't trigger for the normal case where terminalNodes[2]
+    // is at (or near) the top — small floating-point or geometry wobble
+    // shouldn't kick the base into "abnormal" placement.
+    const epsilon = 0.5;
+    if (y[t2] >= topY - epsilon)
+        return;
+    // Place R3 directly above terminalNodes[2] (so the bond from
+    // terminalNodes[2] to base's eventual terminalNodes[0] is purely
+    // vertical), at least one bond length above the topmost atom.
+    const verticalClearance = 1.5;
+    x[r3] = x[t2];
+    y[r3] = topY + verticalClearance;
 }
 function adjustBaseMonomerGraph(monomer, pointerToBranchAngle) {
     const x = monomer.atoms.x;
@@ -1019,14 +1161,14 @@ function adjustBaseMonomerGraph(monomer, pointerToBranchAngle) {
     const rotatedNode = monomer.meta.rNodes[0] - 1;
     // center graph at centeredNode
     shiftCoordinates(monomer, -x[centeredNode], -y[centeredNode]);
-    // rotate so that the branch bond is aligned with that in sugar
+    // rotate so that the branch bond is aligned with the sugar's branch
     const baseBranchToOYAngle = findAngleWithOY(x[rotatedNode], y[rotatedNode]);
     const sugarBranchToOYAngle = pointerToBranchAngle.value;
-    if (sugarBranchToOYAngle) {
-        rotateCenteredGraph(monomer.atoms, Math.PI - baseBranchToOYAngle + sugarBranchToOYAngle);
-    }
-    else
+    if (sugarBranchToOYAngle === null)
         throw new Error('The value of sugarBranchToOYAngle is null');
+    // Note: 0 is a valid value (R3 directly along +Y after the sugar fix);
+    // the explicit null check above lets us treat it correctly.
+    rotateCenteredGraph(monomer.atoms, Math.PI - baseBranchToOYAngle + sugarBranchToOYAngle);
     // scale graph in case its size does not fit the scale of phosphate and sugar
     // todo: consider extending to other monomer types
     const p1 = {

package/src/monomer-works/to-atomic-level.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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package/src/utils/cell-renderer-async-base.d.ts.map CHANGED Viewed

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package/src/utils/cell-renderer-async-base.js CHANGED Viewed

@@ -256,6 +256,7 @@ export class CellRendererBackAsyncBase extends CellRendererBackBase {
     render(g, x, y, w, h, gridCell, cellStyle) {
         if (gridCell.tableRowIndex == null)
             return;
+        this.cleanColVersion = this.tableCol ? this.tableCol.version : -1;
         const service = this.getRenderService();
         if (!service)
             return;

package/src/utils/cell-renderer-async-base.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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package/src/utils/cell-renderer-back-base.d.ts CHANGED Viewed

@@ -26,6 +26,7 @@ export declare abstract class CellRendererBackBase<TValue> extends CellRendererB
     protected subs: Unsubscribable[];
     protected dirty: boolean;
     protected destroyed: boolean;
+    protected cleanColVersion: number;
     /** Overriding care to trigger {@link onRendered} event. */
     protected constructor(
     /** Not null if rendered on a grid */

package/src/utils/cell-renderer-back-base.d.ts.map CHANGED Viewed

	@@ -1 +1 @@
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package/src/utils/cell-renderer-back-base.js CHANGED Viewed

@@ -42,13 +42,18 @@ export class CellRendererBackBase extends CellRendererBackStub {
         this.subs = [];
         this.dirty = true;
         this.destroyed = false;
+        this.cleanColVersion = -1;
         this.viewerId = ++CellRendererBackBase.viewerCounter;
         // -- IRenderer --
         this.errors = [];
         this._onRendered = new Subject();
         if (this.tableCol && this.tableCol.dataFrame) {
+            this.cleanColVersion = this.tableCol.version;
             this.subs.push(this.tableCol.dataFrame.onDataChanged.subscribe(() => {
-                this.dirty = true;
+                if (this.tableCol?.version !== this.cleanColVersion) {
+                    this.cleanColVersion = this.tableCol?.version;
+                    this.dirty = true;
+                }
             }));
             this.subs.push(this.tableCol.dataFrame.onColumnsRemoved.subscribe((_) => {
                 try {

package/src/utils/cell-renderer-back-base.js.map CHANGED Viewed

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