SAMPLE_KEY_mol stringlengths 11 11 | SAMPLE_KEY_img stringlengths 11 11 | SMILES stringlengths 7 225 | mol_embedding_reduced sequencelengths 2 2 | img_embedding_reduced sequencelengths 2 2 | mol_embedding sequencelengths 512 512 | img_embedding sequencelengths 512 512 | image imagewidth (px) 100 100 | distance float64 0.72 1.64 | index int64 0 30.4k | smiles_image imagewidth (px) 300 300 |
|---|---|---|---|---|---|---|---|---|---|---|
24277-A01-1 | 25984-A01-5 | CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC | [
9.33651351928711,
4.54440975189209
] | [
-1.3960431814193726,
7.0417070388793945
] | [
0.013846870511770248,
0.06757968664169312,
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0.0388655886054039,
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0.014092979021370411,
0.0006094356067478657,
0.024423275142908096,
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-0.015357890166342258,
-0.023176908493041992,
0.025503674522042274,
0.02953370474278927,
0.0... | [
-0.030381247401237488,
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0.019538702443242073,
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0.019987227395176888,
0.015274411998689175,
0.03452363982796669,
0.01149039063602686,
0.03345484659075737,
-0.006177946459501982,
-0.007223956752568483,
-0.... | 1.419818 | 0 | ||
24277-A02-1 | 24309-A02-4 | COc1cc(C)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C(C)=C | [
9.458908081054688,
4.601071357727051
] | [
0.3424457907676697,
5.757274150848389
] | [
0.025596333667635918,
0.03346491977572441,
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0.01596555858850479,
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0.047432977706193924,
0.048928286880254745,
0.02462136000394821,
-0.02790643461048603,
-0.059151917695999146,
-0.08657477051019669,
-0.03695351630449295,
-0.010648872703313828,
0.04... | [
0.03436652943491936,
0.0008600825094617903,
0.004122222773730755,
0.0658159926533699,
0.008109004236757755,
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0.14021164178848267,
0.03528665006160736,
-0.037733789533376694,
-0.04766165092587471,
-0.060239072889089584,
-0.010619103908538818,
0.02... | 1.110061 | 1 | ||
24277-A03-1 | 24308-A03-1 | COc1cc(O)cc(\C=C\c2ccccc2)c1 | [
7.543920516967773,
3.75215744972229
] | [
0.10309753566980362,
6.102756023406982
] | [
-0.03416438400745392,
0.09564852714538574,
-0.020561885088682175,
-0.012944312766194344,
-0.02780628763139248,
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0.030278561636805534,
0.0266431774944067,
0.03780955448746681,
-0.029582493007183075,
0.00015546585200354457,
0.02423911914229393,
0.058224353939294815,
-0.01... | [
-0.02442072704434395,
-0.048298515379428864,
0.0345541313290596,
-0.016507716849446297,
0.018573451787233353,
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0.029276400804519653,
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0.02202807553112507,
-0.018997902050614357,
0.027908731251955032,
0.02241130731999874,
0.02463199943304062,
0.021... | 1.095206 | 2 | ||
24277-A04-1 | 24308-A04-3 | COc1c(O)cc2C(=O)O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3c2c1O | [
7.639705657958984,
4.778808116912842
] | [
0.25312313437461853,
6.02361536026001
] | [
0.026606392115354538,
-0.016633953899145126,
0.01658743992447853,
0.08898165822029114,
-0.003158731386065483,
-0.07542097568511963,
-0.020306026563048363,
0.009810440242290497,
-0.0438997782766819,
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0.023373529314994812,
-0.03498833253979683,
0.04216782748699188,
-0.0... | [
-0.011267712339758873,
-0.04059827700257301,
-0.013006061315536499,
0.01960914023220539,
0.04700709879398346,
-0.04949631169438362,
0.00896209105849266,
-0.007318391464650631,
0.06640219688415527,
0.011152426712214947,
-0.0006617603939957917,
0.026942679658532143,
-0.013440730050206184,
-0... | 1.432195 | 3 | ||
24277-A05-1 | 24309-A05-2 | CCOc1ccc2ccccc2c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O | [
10.46337604522705,
4.280603885650635
] | [
0.2790822386741638,
5.717306137084961
] | [
-0.015634329989552498,
-0.00900863204151392,
-0.02853849157691002,
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-0.056229542940855026,
-0.024198459461331367,
-0.04521680623292923,
-0.01150630135089159,
-0.02588905766606331,
-0.07131616026163101,
0.0024950166698545218,
0.008919809944927692,
-0.033685266971588135,
... | [
-0.03223739564418793,
0.026914948597550392,
0.003145481226965785,
0.030356628820300102,
0.010971867479383945,
0.00919945165514946,
-0.03306221589446068,
0.10545538365840912,
-0.02822115086019039,
0.040347203612327576,
-0.05859540402889252,
-0.0023613283410668373,
0.00997778307646513,
-0.01... | 1.37411 | 4 | ||
24277-A06-1 | 24277-A06-5 | C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=CC(=O)OC1 | [
8.357220649719238,
4.200207710266113
] | [
-2.129910469055176,
4.462461471557617
] | [
-0.07730802893638611,
-0.022316640242934227,
-0.0020972194615751505,
0.008591700345277786,
0.039454951882362366,
0.0161685012280941,
-0.029737139120697975,
-0.07957171648740768,
-0.11286861449480057,
0.033534713089466095,
-0.0031238922383636236,
-0.05954891815781593,
-0.012124288827180862,
... | [
0.024690775200724602,
-0.07561691105365753,
0.09298582375049591,
0.0005078564863651991,
-0.011237462051212788,
0.04887564480304718,
0.06006191670894623,
0.07776764780282974,
-0.08321350067853928,
-0.03141337260603905,
-0.036139216274023056,
-0.009011327289044857,
-0.015195060521364212,
0.0... | 1.445068 | 5 | ||
24277-A07-1 | 24277-A07-2 | CNCCNS(=O)(=O)c1cccc2cnccc12 | [
7.460766792297363,
3.683704137802124
] | [
0.29417431354522705,
4.353858947753906
] | [
-0.04459517449140549,
0.0020099023822695017,
-0.017339514568448067,
0.004640350118279457,
0.05857117101550102,
-0.01745648868381977,
-0.048258375376462936,
-0.0068120285868644714,
0.044394202530384064,
-0.02479083091020584,
0.014948799274861813,
0.018392615020275116,
0.13406722247600555,
-... | [
0.03421471267938614,
-0.004434249829500914,
0.06053473427891731,
-0.01319739781320095,
0.1065695583820343,
-0.00042328450945205986,
-0.01958080381155014,
-0.017459223046898842,
0.0020341735798865557,
0.04078754782676697,
-0.03667090833187103,
0.027662934735417366,
0.0006632991717197001,
-0... | 1.080843 | 6 | ||
24277-A08-1 | 25984-A08-3 | CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](CO2)[C@@H]1C\C=C/CCCC(O)=O | [
8.765645980834961,
4.565456390380859
] | [
-1.1854125261306763,
6.756148338317871
] | [
0.0463637076318264,
0.017293279990553856,
-0.015215735882520676,
-0.0018275146139785647,
-0.09422285854816437,
0.05443866178393364,
-0.02553054876625538,
-0.02420652285218239,
-0.0954214334487915,
0.007698650471866131,
0.05312180891633034,
-0.029330549761652946,
0.009749580174684525,
0.025... | [
-0.07638013362884521,
0.0845063254237175,
-0.007668481674045324,
-0.03193623572587967,
-0.08166356384754181,
-0.12104633450508118,
-0.030931388959288597,
0.02204827405512333,
0.08984612673521042,
0.026084691286087036,
-0.03935704380273819,
0.03520473465323448,
0.058551229536533356,
-0.0163... | 1.450189 | 7 | ||
24277-A09-1 | 25968-A09-6 | CNCCCCOc1ccccc1Cc1ccccc1 | [
7.104438304901123,
3.821113348007202
] | [
-0.9387895464897156,
6.581084251403809
] | [0.05216533690690994,0.07193081080913544,-0.006847310345619917,-0.04260228946805,0.00345442653633654(...TRUNCATED) | [0.0039057035464793444,0.11436782032251358,-0.023031484335660934,-0.0064859213307499886,-0.073008619(...TRUNCATED) | 1.051024 | 8 | ||
24277-A10-1 | 24309-A10-5 | N\C(Sc1ccccc1N)=C(C#N)/C(C#N)=C(\N)Sc1ccccc1N | [
10.674628257751465,
5.460585594177246
] | [
0.4057641327381134,
5.49997615814209
] | [-0.06238682195544243,0.05699945241212845,-0.08949021250009537,-0.013046648353338242,0.0139310229569(...TRUNCATED) | [0.05330954119563103,0.014369633048772812,0.005440431647002697,0.057993970811367035,0.02155556343495(...TRUNCATED) | 1.348276 | 9 |
End of preview. Expand in Data Studio
This is a mirror to the example dataset for the "CLOOME: a new search engine unlocks bioimaging databases for queries with chemical structures" paper by Sanchez-Fernandez et al.
Paper: https://www.biorxiv.org/content/10.1101/2022.11.17.516915v1
Code: https://github.com/ml-jku/cloome
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