test: add test for encoding / decoding label with utf8

__tests__/data/molfile_annotated.mol

@@ -0,0 +1,76 @@
+
+Actelion Java MolfileCreator 2.0
+
+  0  0  0  0  0  0              0 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 16 18 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 19.6004 -13.3002 0 1
+M  V30 2 C 19.6004 -14.8002 0 2
+M  V30 3 C 20.8994 -15.5502 0 3
+M  V30 4 C 22.1983 -14.8002 0 4
+M  V30 5 C 22.1983 -13.3002 0 5
+M  V30 6 C 20.8994 -12.5502 0 6
+M  V30 7 C 18.3013 -12.5502 0 7
+M  V30 8 C 17.0023 -13.3002 0 8
+M  V30 9 C 17.0023 -14.8002 0 9
+M  V30 10 C 18.3013 -15.5502 0 10
+M  V30 11 O 20.8994 -11.0501 0 11
+M  V30 12 O 20.8994 -17.0502 0 12
+M  V30 13 C 23.4973 -15.5502 0 0
+M  V30 14 C 24.7963 -14.8002 0 0
+M  V30 15 C 24.7963 -13.3002 0 0
+M  V30 16 C 23.4973 -12.5502 0 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 2 1 2
+M  V30 2 1 2 3
+M  V30 3 2 4 5
+M  V30 4 1 6 1
+M  V30 5 1 1 7
+M  V30 6 2 7 8
+M  V30 7 1 8 9
+M  V30 8 2 9 10
+M  V30 9 1 10 2
+M  V30 10 2 6 11
+M  V30 11 1 6 5
+M  V30 12 1 3 4
+M  V30 13 2 3 12
+M  V30 14 1 4 13
+M  V30 15 2 13 14
+M  V30 16 1 14 15
+M  V30 17 2 15 16
+M  V30 18 1 16 5
+M  V30 END BOND
+M  V30 BEGIN SGROUP
+M  V30 1 DAT 1 ATOMS=(1 1) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
+M  V30 FIELDDISP="   19.6004   13.3002    DA    ALL  1       5" FIELDDATA="]8α"
+M  V30 2 DAT 2 ATOMS=(1 2) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
+M  V30 FIELDDISP="   19.6004   14.8002    DA    ALL  1       5" FIELDDATA="]10α"
+M  V30 3 DAT 3 ATOMS=(1 3) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
+M  V30 FIELDDISP="   20.8994   15.5502    DA    ALL  1       5" FIELDDATA="]10"
+M  V30 4 DAT 4 ATOMS=(1 4) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
+M  V30 FIELDDISP="   22.1983   14.8002    DA    ALL  1       5" FIELDDATA="]4α"
+M  V30 5 DAT 5 ATOMS=(1 5) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
+M  V30 FIELDDISP="   22.1983   13.3002    DA    ALL  1       5" FIELDDATA="]9α"
+M  V30 6 DAT 6 ATOMS=(1 6) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
+M  V30 FIELDDISP="   20.8994   12.5502    DA    ALL  1       5" FIELDDATA="]9"
+M  V30 7 DAT 7 ATOMS=(1 7) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
+M  V30 FIELDDISP="   18.3013   12.5502    DA    ALL  1       5" FIELDDATA="]8"
+M  V30 8 DAT 8 ATOMS=(1 8) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
+M  V30 FIELDDISP="   17.0023   13.3002    DA    ALL  1       5" FIELDDATA="]7"
+M  V30 9 DAT 9 ATOMS=(1 9) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
+M  V30 FIELDDISP="   17.0023   14.8002    DA    ALL  1       5" FIELDDATA="]6"
+M  V30 10 DAT 10 ATOMS=(1 10) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
+M  V30 FIELDDISP="   18.3013   15.5502    DA    ALL  1       5" FIELDDATA="]5"
+M  V30 11 DAT 11 ATOMS=(1 13) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
+M  V30 FIELDDISP="   23.4973   15.5502    DA    ALL  1       5" FIELDDATA="]4"
+M  V30 12 DAT 12 ATOMS=(1 14) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
+M  V30 FIELDDISP="   24.7963   14.8002    DA    ALL  1       5" FIELDDATA="]3"
+M  V30 13 DAT 13 ATOMS=(1 15) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
+M  V30 FIELDDISP="   24.7963   13.3002    DA    ALL  1       5" FIELDDATA="]2"
+M  V30 14 DAT 14 ATOMS=(1 16) FIELDNAME="NOSEARCH_OCL_CUSTOM_LABEL" -
+M  V30 FIELDDISP="   23.4973   12.5502    DA    ALL  1       5" FIELDDATA="]1"
+M  V30 END SGROUP
+M  V30 END CTAB
+M  END

__tests__/molfileWithAnnotation.test.ts

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+import { readFileSync } from 'node:fs';
+import { join } from 'node:path';
+
+import { expect, test } from 'vitest';
+
+import { Canonizer, Molecule } from '../lib';
+
+test.fails('Molecule with annotation', () => {
+  const filename = join(import.meta.dirname, 'data', 'molfile_annotated.mol');
+  const molfile = readFileSync(filename, 'utf8');
+  const molecule = Molecule.fromMolfile(molfile);
+  expect(molecule.getAllAtoms()).toBe(16);
+  const customLabels = [];
+  for (let i = 0; i < 16; i++) {
+    customLabels.push(molecule.getAtomCustomLabel(i));
+  }
+  const expected = [
+    ']8α',
+    ']10α',
+    ']10',
+    ']4α',
+    ']9α',
+    ']9',
+    ']8',
+    ']7',
+    ']6',
+    ']5',
+    null,
+    null,
+    ']4',
+    ']3',
+    ']2',
+    ']1',
+  ];
+  expect(customLabels).toStrictEqual(expected);
+
+  const canonizer = new Canonizer(molecule, {
+    encodeAtomCustomLabels: true,
+  });
+  const idCode = canonizer.getIDCode();
+
+  const molecule2 = Molecule.fromIDCode(idCode);
+  const customLabels2 = [];
+  for (let i = 0; i < 16; i++) {
+    customLabels2.push(molecule2.getAtomCustomLabel(i));
+  }
+  expect(customLabels2).toStrictEqual(expected);
+});