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fix: autoLabelDatabase and UTF8 labels
1 parent 5d92dab commit de9a78d

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3 files changed

+62
-31
lines changed

3 files changed

+62
-31
lines changed

package-lock.json

Lines changed: 4 additions & 4 deletions
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package.json

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -42,7 +42,7 @@
4242
"sdf-parser": "^8.0.0"
4343
},
4444
"peerDependencies": {
45-
"openchemlib": ">=9.12.0"
45+
"openchemlib": ">=9.20.1"
4646
},
4747
"devDependencies": {
4848
"@types/node": "^25.4.0",
@@ -55,7 +55,7 @@
5555
"fifo-logger": "^2.0.1",
5656
"globals": "^17.4.0",
5757
"mf-parser": "^3.7.1",
58-
"openchemlib": "^9.20.0",
58+
"openchemlib": "^9.20.1",
5959
"prettier": "^3.8.1",
6060
"rimraf": "^6.1.3",
6161
"typescript": "^5.9.3",

src/util/autoLabelDatabase.ts

Lines changed: 56 additions & 25 deletions
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,7 @@
11
export const autoLabelDatabase = [
22
{
33
idCode:
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4+
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coordinates:
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77
mf: 'C40H56',
@@ -10,7 +10,7 @@ export const autoLabelDatabase = [
1010
},
1111
{
1212
idCode:
13-
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13+
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1414
coordinates:
1515
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1616
mf: 'C40H56',
@@ -161,7 +161,7 @@ export const autoLabelDatabase = [
161161
},
162162
{
163163
idCode:
164-
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164+
'eglPD@@@MlbbbbbRRqfbbbRRsDbeagaSPqrusP@PAE@D@HPP@@_tTQsnq`vS]KUMvltwYwS]cCMwMLwQrs][GMuM\\w^wxiXN@AAkhB\\@S@TC]@S`BXCFxXFz@G@DpFMpHMt@V@I`L[aQkhBL@S@VK]@Q`@X@f@qnGFn`ApALADut@V@I`Lan`Hp@L@S@UM]@I`BXCikhBl@S@SM]@]`BXCYkhCL@S@_M]@M`BXBEkh@l@c\\Hc]@Q`@XAFxIZz@g@Hw@kWP@xAFx@',
165165
coordinates:
166166
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167167
mf: 'C28H18O2',
@@ -197,7 +197,7 @@ export const autoLabelDatabase = [
197197
},
198198
{
199199
idCode:
200-
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200+
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201201
coordinates: '!BbOvw?_y?bOrw?Oy?bGvw_Xc}m?w~@K]}?g~H@oy?bOrw?K\\B?`Bw@`',
202202
mf: 'C15H14O6',
203203
mw: 290.27016000000003,
@@ -213,47 +213,47 @@ export const autoLabelDatabase = [
213213
},
214214
{
215215
idCode:
216-
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216+
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217217
coordinates: '!B?`BH@k\\B?`BH_[]}?`Bw?Hc|?g~H@k_|bOvw?_x@bOrw?K\\B?`Bw@`',
218218
mf: 'C15H12O6',
219219
mw: 288.25428,
220220
label: 'Dihydroflavonol',
221221
},
222222
{
223223
idCode:
224-
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224+
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225225
coordinates: '!B?`Bw@h`Bmww~@Ox@bGvH?K_|bOs~_x`Bm?w~@Hc}m?rw@hc|?`Bw@`',
226226
mf: 'C15H10O6',
227227
mw: 286.23839999999996,
228228
label: 'Flavonol',
229229
},
230230
{
231231
idCode:
232-
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232+
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233233
coordinates: '!BbOvw?_y?bOrw?Oy?bGvw_Xc}m?w~@K]}?g~H@hc|m?rw@ox@mpH',
234234
mf: 'C15H14O5',
235235
mw: 274.27116,
236236
label: 'Flavan-3-ol',
237237
},
238238
{
239239
idCode:
240-
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240+
'fbmAP@@\\e{NQQQJJKFIKYgEFbehJH`HB``q@~`rOtDdFzVpw\\uF{VXwTwF{FDwQrfzvLw^wxbP\\@AG]@E`D[`Sn`ApBMpuwPDX@f@v{hAl@S@W]t@f@I`H^z@k@DpFO]@Y`BXBgn`BpALA@',
241241
coordinates: '!B?`BH@k\\B?`BH?_x@m?rH?Oy?b@Jw?Hc}m?w~@Hc|m?rw@ox@mpH',
242242
mf: 'C15H12O5',
243243
mw: 272.25527999999997,
244244
label: 'Flavanone',
245245
},
246246
{
247247
idCode:
248-
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248+
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249249
coordinates: '!Bm?vH?_y?m?s~_xc|mwvH_[_}?`BH_Xc}m?rw@oy?b@JH?Ox@mpH',
250250
mf: 'C15H11O5',
251251
mw: 271.24734,
252252
label: 'Anthocyanidine',
253253
},
254254
{
255255
idCode:
256-
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256+
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coordinates: '!B?`BH@k\\B?`BH?_x@mpJH@oy?b@Jw@hc}m?w~@H`BmpJw@ox@mpH',
258258
mf: 'C15H10O5',
259259
mw: 270.2394,
@@ -268,23 +268,23 @@ export const autoLabelDatabase = [
268268
},
269269
{
270270
idCode:
271-
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271+
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coordinates: '!BFfASFF@ZKAc~@Hc}b@K~_xc}m?vH?_y?b@K~_?y?bOvH?Xc}b@H',
273273
mf: 'C18H18O2',
274274
mw: 266.33892,
275275
label: 'Butyrolactone',
276276
},
277277
{
278278
idCode:
279-
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279+
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coordinates: String.raw`!Bb@J{UHc}f\CRtOy?b@KRtIg@bOvH?[mTs}JH@f]SLXCOtl?RLX@`,
281281
mf: 'C18H18O2',
282282
mw: 266.33892,
283283
label: 'Furanofuran lignan',
284284
},
285285
{
286286
idCode:
287-
'fb}@`@@HRY[efuWHrRoIcejjh@@@h@@iIHMv]ancjMwlInqcMumYni`mvmEnylmtm~LdG@@`wPDxAan`Ap@g]@S`BXCQn`NpAg]@C`BXCsn`FpALADwPDXAKn`NpALAUwPDX@f@z{hBl@S@SMt@v@V[hAL@]wPBX@f@~{h@l@S@PmtAV@Q[hCL@SwPFX@f@y[h@l@@',
287+
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coordinates: '!BFfASFF@ZKAbH?_x@b@K~_x`B?`BH?[_}bOvH@h`B?g?~_xc}bOt',
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mf: 'C18H16O2',
290290
mw: 264.32304,
@@ -308,31 +308,31 @@ export const autoLabelDatabase = [
308308
},
309309
{
310310
idCode:
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311+
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coordinates: '!B?`BH@k\\BbGw~@Ox@?g~H@hc|m?s~@K_}?`BH?K_|mpK~@K\\B',
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mf: 'C15H12O4',
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mw: 256.25628,
315315
label: 'Chalcone',
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},
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{
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idCode:
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coordinates: '!BsA_LZNU_HNkeHBCeEOm?VVcSEOa?IfcLyU?eW~T`yRA?VW|f',
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mf: 'C18H20O',
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mw: 252.35579999999996,
323323
label: 'Monofuranic lignan 7-O-7′',
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},
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coordinates: String.raw`!BG@\\^LE?lEjpIY\]fOwhw^cBp^?A{~c]fOw~{~cBzMwhw^cB`,
329329
mf: 'C18H20O',
330330
mw: 252.35579999999996,
331331
label: 'Monofuranic lignan 7-O-9′',
332332
},
333333
{
334334
idCode:
335-
'fluA@@@IRjkLjo`chaSUUP@@A@@G}IHansbMt\\qn}aMvMinmcMuMynu`mwLeneoqd`x@DNz@g@DpEC]@S`FNz@G@DpDc]@C`ENz@{@DpEc]@]`GNz@c@DpDS]@Q`Dnz@[@DpEW]@I`BXCin`Fp@s]@I`Enz@k@DpEw]@Y`BXCyn`Jp@K]@Y`D^z@K@DpEK]@E`@',
335+
'fluA@@@IRjkLjo`chaSUUP@@A@@G}IHansbMt\\qn}aMvMinmcMuMynu`mwLeneoqd`x@DNz@g@DpGG]@C`BXCSn`NpALAywPDX@f@r{hAl@S@U]t@f@I`Mnz@k@DpEw]@Y`BXCGn`BpALA@',
336336
coordinates: '!BKA`lYvAeXAjH@ha}bGw~_?y?b@Jw_Xa}bGvH__y??g~H@ha}',
337337
mf: 'C18H20O',
338338
mw: 252.35579999999996,
@@ -364,23 +364,23 @@ export const autoLabelDatabase = [
364364
},
365365
{
366366
idCode:
367-
'fdy@@@DjU^{yVg@qBBJj@@@@iIAMt\\in}mMv\\YnqkMulynioMvlEnyhmtm~LdG@@AwPDX@f@p{hAl@S@T]t@f@I`NNz@{@DpDg]@U`BXCSn`LpALAYwP@x@f@|{h@l@S@QMt@N@R{hB\\@S@UMtAv@Z[hB\\@LwPDXAYn`FpAs]@I`Gfz@k@@mtAf@Q[h@l@@',
367+
'fdy@@@DjU^{yVg@qBBJj@@@@iIAMt\\in}mMv\\YnqkMulynioMvlEnyhmtm~LdG@@AwPDX@f@p{hAl@S@T]t@f@I`NNz@{@DpDg]@U`BXCSn`LpALAYwP@x@f@|{h@l@S@Y]tAN@I`H',
368368
coordinates: String.raw`!B?g~H@k\BbOvH?[_}b@K~_{\BbOvw?_y?m?vH?_y??g~H?P`,
369369
mf: 'C18H22',
370370
mw: 238.37267999999997,
371371
label: 'Dibenzylbutane',
372372
},
373373
{
374374
idCode:
375-
'fde@@@LdbbTRtVRKIBTFHQEDE@D@ARRX[o[c]cB[h{S][F[jZs]g^[mXK]sQ[i[|YHN@@Cn`FpALAawPDX@f@h{hBl@S@\\MtAv@D{hAL@S@Z]tAv@I`KNz@K@DpGc]@Q`@fz@G@I]tAf@I`Jnz@G@DpGS]@M`Afz@S@KMtAN@N{hB\\@S@_MtAV@A[hCL@bwPAX@',
375+
'fde@@@LdbbTRtVRKIBTFHQEDE@D@ARRX[o[c]cB[h{S][F[jZs]g^[mXK]sQ[i[|YHN@@Cn`FpALAawPDX@f@h{hBl@S@R]t@f@I`MNz@{@DpEg]@E`BXCKn`LpALAUwP@x@f@n{hB\\@S@P',
376376
coordinates: '!B?`BH?[_}b@Jw@h`B?g~w@hc}m?vw?Xc}GvT_Foy??g~H?P',
377377
mf: 'C18H20',
378378
mw: 236.35679999999996,
379379
label: 'Arylnaphthalene',
380380
},
381381
{
382382
idCode:
383-
'fde@@@LdbbbTRVQpcZ][t@DDDUA@ARR@[kYC]cX[mYc]S\\[oXS]KF[nZs]GA[l{|YHN@@An`FpBG]@I`BXBan`HpCC]@U`ANz@c@DpFg]@Y`BXBqn`DpCc]@]`@fz@K@I]t@v@I`Jnz@{@DpGW]@E`BXBYn`LpBs]@C`Cnz@k@DpGw]@C`BXBEn`IpBO]@S`BXB',
383+
'fde@@@LdbbbTRVQpcZ][t@DDDUA@ARR@[kYC]cX[mYc]S\\[oXS]KF[nZs]GA[l{|YHN@ACn`DpALAIwPDX@f@t{hCL@S@Y]t@v@I`Jnz@{@DpGW]@E`BXB{n`JpALA}wP@x@f@q{hB\\@S@P',
384384
coordinates: '!B?g~[iBAzfyl`AWh`_?yzHGi__?yzWrAzfyl`AYndKwHoCP',
385385
mf: 'C18H20',
386386
mw: 236.35679999999996,
@@ -420,36 +420,67 @@ export const autoLabelDatabase = [
420420
},
421421
{
422422
idCode:
423-
'fhy@`@@BrJJJJIPy[`eV|EhJ`@@`@C~`d`wRvF{fhwZwFzfDwXtfzNTwVuf{vDRC`@P[h@l@QwPAXAFxX[hCL@IwP@xAFxT[hBl@YwPDX@f@|[hAL@DwPDXAIn`ApAS]@M`Fnz@[@DpDw]@I`BXCYn`NpAw]@U`BXC{n`LpALACwPAX@f@`',
423+
'fhy@`@@BrJJJJIPy[`eV|EhJ`@@`@C~`d`wRvF{fhwZwFzfDwXtfzNTwVuf{vDRC`@H{h@l@c\\B]t@N@QnCNz@c@DpGW]@M`BXB[n`DpALA]wPEX@f@~{hCL@S@P}t@V@I`H',
424424
coordinates: '!B?`BH@k\\B?`BH_[]}?`Bw@h`Bb@K~_{\\BbGvw_[]}mpH',
425425
mf: 'C15H12O2',
426426
mw: 224.25827999999998,
427427
label: 'Isoflavanone',
428428
},
429429
{
430430
idCode:
431-
'fhy@`@@JRYfYU_XhwgAZd@`@H@@hIHMtlanyjMuMqnueMvMinccMumyn}oqD`x@DFz@K@DMtAf@X{h@l@c\\B]tAF@I`MFz@S@F]t@N@QnGFz@k@A]t@v@I`Lnz@S@DpES]@Q`Ffz@G@CMt@v@V{hBl@S@W]tAf@I`Ofz@{@@}t@V@I`H',
431+
'fhy@`@@JRYfYU_XhwgAZd@`@H@@hIHMtlanyjMuMqnueMvMinccMumyn}oqD`x@FNz@K@Hw@g]@Q`BXBsn`ApBMpEwPCX@f@r{hAL@S@[]tAV@I`Knz@s@DpDO]@E`BXB',
432432
coordinates: '!B?`Bw@h`Bm?w~@Ox@bOw~_{\\Bb@JH@h`Bm?vw?Xc}mpH',
433433
mf: 'C15H10O2',
434434
mw: 222.24239999999998,
435435
label: 'Isoflavone',
436436
},
437437
{
438438
idCode:
439-
'dg|@@DjU_eZx{BAH@@BJozL`mvMK][JwTvmvl[]sVwRwxb`x@@]tAF@I`L]t@v@I`J]t@f@I`N]t@f@Y`I]tAV@I`M]tAf@I`K]tAF@Y`O]t@V@I`HmtAF@RwPCX@k]@I`FmtAV@FwPFXA[]@E`@',
439+
'f`i@`@@VRYfYU]`eNMyh@`AB@@OzJRC]gT[l[c]GB{lXMIneeMuMinucMwlynyoMum~ILE@@QkhgBM|ZzApc\\fn`lHwX[hc@LHw@',
440+
coordinates: '!B?g~w_Xa}?g~w@oy?b@JH_[]}mwvH_Xa}?g~w@h`B',
441+
mf: 'C14H8O2',
442+
mw: 208.21552,
443+
label: 'Anthraquinone',
444+
},
445+
{
446+
idCode:
447+
'foQ@`@@BRYfYWvBUXsf`B@@`@C~bd`wYuF{FxwQpn{FCR[iYS]SZ[mXs]{V[nYs][_bSAP@DZzIpc_Fn`\\HwIkhKBMvFzHpCBMp',
448+
coordinates: '!B?g~w?Xc}?g~w@oy?b@JH?[_}m?vH?Xc}mpJH@`',
449+
mf: 'C13H8O2',
450+
mw: 196.20452,
451+
label: 'Xanthone',
452+
},
453+
{
454+
idCode: String.raw`foQA@@@YEEEEDdbrRkF\t@D@D@@_tTdF{NhwXwFzNDwRtn{FCJ[j[S]kF[oZs]sN[k[|RXJ@@cWQND[xutCaFyM]AXQnpwQF@XQn`,
455+
coordinates: '!B?g~w?Xc}?g~w@oy?b@Jw?Xc}m?vH?Xc}mpJH@`',
456+
mf: 'C14H10O',
457+
mw: 194.23239999999998,
458+
label: 'Anthrone',
459+
},
460+
{
461+
idCode:
462+
'dg|@@DjU_eZx{BAH@@BJozL`mvMK][JwTvmvl[]sVwRwxb`x@@]tAF@I`L]t@v@I`J]t@f@I`N]t@f@Y`I]tAV@I`M]tAf@I`K]tAF@Y`O]t@V@I`H',
440463
coordinates: '!B?`Bw?Xc}mpJw?Hc|m?vH?_y?bOrH?Xc}b@H',
441464
mf: 'C14H12',
442465
mw: 180.24928,
443466
label: 'Stilbene',
444467
},
445468
{
446469
idCode:
447-
'fgA@@@DjYU_VByHu`@@@@@@OzJQC]gX[lXg]cAjMtmqniiMwLincmMvlYn}kMum~ILE@@AkhgBMxZzBpc]Bnb\\LJzHpIkhc@LJJzBpYkhGBM~JzDpD[hc@LHwdkhsARn`\\MJzJpLkh{Brnal@',
470+
'fgA@@@DjYU_VByHu`@@@@@@OzJQC]gX[lXg]cAjMtmqniiMwLincmMvlYn}kMum~ILE@@AkhgBMxZzBpc]fn`\\HwD[hc@LHw@',
448471
coordinates: String.raw`!B?g~H@k\BbOvw?Xc}m?vH@k\Bb@JH?Xc}b@H`,
449472
mf: 'C14H10',
450473
mw: 178.2334,
451474
label: 'Anthracene',
452475
},
476+
{
477+
idCode:
478+
'dclD@@UIfV][iuhFAH@OzBdMtmc]sTwZsMuMs]cBwQtmumk]{_bbB`@IwPVD[ewPND[`',
479+
coordinates: '!B?`BH@k\\B?`BH?_x@mpJH@h`B?`BH?P',
480+
mf: 'C10H6O2',
481+
mw: 158.15563999999998,
482+
label: 'Naphtoquinone',
483+
},
453484
{
454485
idCode: 'dmLD@@QIe[VfeVi@B@C~`iC]SHwXvMwMS]K\\wQpmvmK]{JwVp',
455486
coordinates: '!Bb@JH?_x@b@JH@ox@bOvH@h`BbOt',
@@ -466,7 +497,7 @@ export const autoLabelDatabase = [
466497
},
467498
{
468499
idCode:
469-
'detH@@rQQJHtpsPT@`APTAnqd[jXfzNinyf[i[f{VEn}i[k[|TPT@@FzHpcn`\\HwQnaLL{hKBMr[hGBfzLpYn`lN[hk@VzNpenal@',
500+
'detH@@rQQJHtpsPT@`APTAnqd[jXfzNinyf[i[f{VEn}i[k[|TPT@BNzApc_NzBpc\\',
470501
coordinates: '!BbOvw?_y?b@K~_{_}bOvH?X`B',
471502
mf: 'C9H8O',
472503
mw: 132.16152,

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