@datagrok-libraries/bio 5.65.0 → 5.65.1

package/package.json

@@ -8,7 +8,7 @@
     "access": "public"
   },
   "friendlyName": "Datagrok bio library",
-  "version": "5.65.0",
+  "version": "5.65.1",
   "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

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

@@ -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

@@ -1 +1 @@
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