openchemlib 9.12.0 → 9.13.0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/dist/openchemlib.debug.js +15 -6
- package/dist/openchemlib.js +14 -11
- package/package.json +1 -1
|
@@ -1369,7 +1369,8 @@ function extendFromMolfile(Molecule2) {
|
|
|
1369
1369
|
Molecule2.fromMolfile = function fromMolfile(molfile, options = {}) {
|
|
1370
1370
|
const { customLabelPosition } = options;
|
|
1371
1371
|
const molecule = _fromMolfile.call(this, molfile);
|
|
1372
|
-
const
|
|
1372
|
+
const eol = molfile.includes("\r\n") ? "\r\n" : "\n";
|
|
1373
|
+
const lines = molfile.split(eol);
|
|
1373
1374
|
if (lines.length < 4 || !lines[3].includes("V2000")) {
|
|
1374
1375
|
return molecule;
|
|
1375
1376
|
}
|
|
@@ -1396,6 +1397,13 @@ function extendFromMolfile(Molecule2) {
|
|
|
1396
1397
|
}
|
|
1397
1398
|
}
|
|
1398
1399
|
}
|
|
1400
|
+
if (line.startsWith("M ZZC")) {
|
|
1401
|
+
const atom = Number(line.slice(7, 10).trim());
|
|
1402
|
+
const label = line.slice(10).trim();
|
|
1403
|
+
if (atom && label) {
|
|
1404
|
+
molecule.setAtomCustomLabel(atom - 1, label);
|
|
1405
|
+
}
|
|
1406
|
+
}
|
|
1399
1407
|
}
|
|
1400
1408
|
changeMolfileCustomLabelPosition(molecule, customLabelPosition);
|
|
1401
1409
|
return molecule;
|
|
@@ -1426,7 +1434,8 @@ function extendToMolfile(Molecule2) {
|
|
|
1426
1434
|
if (!includeCustomAtomLabelsAsALines && !includeCustomAtomLabelsAsVLines && !removeCustomAtomLabels) {
|
|
1427
1435
|
return molfile;
|
|
1428
1436
|
}
|
|
1429
|
-
|
|
1437
|
+
const eol = molfile.includes("\r\n") ? "\r\n" : "\n";
|
|
1438
|
+
let lines = molfile.split(eol);
|
|
1430
1439
|
if (removeCustomAtomLabels) {
|
|
1431
1440
|
lines = lines.filter(
|
|
1432
1441
|
(line) => !CUSTOM_ATOMS_LABELS_TAGS.some((tag) => line.startsWith(tag))
|
|
@@ -1453,7 +1462,7 @@ function extendToMolfile(Molecule2) {
|
|
|
1453
1462
|
return molfile;
|
|
1454
1463
|
}
|
|
1455
1464
|
lines.splice(mEndIndex, 0, ...newLines);
|
|
1456
|
-
return lines.join(
|
|
1465
|
+
return lines.join(eol);
|
|
1457
1466
|
};
|
|
1458
1467
|
}
|
|
1459
1468
|
|
|
@@ -71250,7 +71259,7 @@ function getExports($wnd) {
|
|
|
71250
71259
|
$sendStats("moduleStartup", "end");
|
|
71251
71260
|
$gwt && $gwt.permProps && __gwtModuleFunction.__moduleStartupDone($gwt.permProps);
|
|
71252
71261
|
const toReturn = $wnd["OCL"];
|
|
71253
|
-
toReturn.version = "9.
|
|
71262
|
+
toReturn.version = "9.13.0";
|
|
71254
71263
|
return toReturn;
|
|
71255
71264
|
}
|
|
71256
71265
|
var isBrowserWindow = typeof window !== "undefined" && typeof window.document !== "undefined";
|
|
@@ -71394,8 +71403,8 @@ export {
|
|
|
71394
71403
|
};
|
|
71395
71404
|
/**
|
|
71396
71405
|
* openchemlib - Manipulate molecules
|
|
71397
|
-
* @version v9.
|
|
71398
|
-
* @date 2025-10-
|
|
71406
|
+
* @version v9.13.0
|
|
71407
|
+
* @date 2025-10-28T16:31:52.366Z
|
|
71399
71408
|
* @link https://github.com/cheminfo/openchemlib-js
|
|
71400
71409
|
* @license BSD-3-Clause
|
|
71401
71410
|
*/
|