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Add dataset test #201

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1f5e750
added dataset test
Dec 16, 2024
dacaa4d
Preprocessing draft_8946
actions-user Dec 16, 2024
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11 changes: 11 additions & 0 deletions processed_data/draft_8946/draft_8946_descriptors_canonical_success.tsv
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8 changes: 8 additions & 0 deletions processed_data/draft_8946/draft_8946_descriptors_isomeric_success.tsv
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Original file line number Diff line number Diff line change
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id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6
draft_8946_00001 11.998999999999988 31.972829514950796 -0.29867762293541444 0.4155113329743907 5.238121234108093 12.526027399814044 0.9473684210526315 3.0029999999999992 370.50531428463063 0 2 2.8899999999999997 5 13 28 0 55 0 0 2.8689999999999993 8.231160999999997 94.06880000000001 1 4 0 1 0 0 0 1 3 0 0 0 0.24055774042299644 148 1410 49 51.16103548201785 2.046441419280714 15.864848613069716 12.625757315430802 0 5.807354922057604 89.05 1 0.5 0.16666666666666669 4.763321281219133 3.4982700604631765 1.788854381999832 10.5026299094428 19.49026564955579 6.724576475773662 5.026097724552823 5.282134177669156 0.25 1.2247448713915894 1.3374806099528442 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 9 0 0 0 5 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18.367346938775512 6 2.926681783824641 0.9473684210526315 2764.06 0.68 495 18.035169427003233 11.633612260190132 12.585011773045865 10.149488997775286 8.661029577245216 7.037803533555306 5.448998176497305 4.477725996254479 15.442909195344576 10.164138645853262 9.756755699663726 8.71292877163475 7.378571738257875 5.966061009714068 4.505373625023585 3.4303084845752543 7.059531826190106 11.83632617998915 17.168297136929258 5.5376159567128855 9.299597804595058 13.625691872445785 3.870563228081136 0.5892556509887896 1.0850425217611719 0.23848394329714995 2.2046948600622183 0.23853546734577902 0.8461193040458629 0.17816753674745395 0 0 0.08333333333333333 0.42885536416183107 0.9571152398853217 0 0 0.07216878364870323 0.3494798791366089 0.7799583657217773 0 0 0 1 0 2 10 4 2 2219.4075788757373 2746.5694181327444 4362.686801538399 4562.1703074158395 3767.076791485729 35.00009821615474 38.88978176087414 53.64496732632891 55.32839820329903 48.660490180431594 0.43735340382910054 -0.32000908073903056 0.16290301194301468 -0.03627496561528864 -0.023018214245026057 1 5 42.146209999999996 60.35378999999997
draft_8946_00002 11.89000000000002 15.99894487238941 -0.39334623331858487 0.25896768984810303 3.914161853378765 12.868661728870451 0.9583333333333334 4.093 408.57231631379034 0 4 3.55 2 15 32 0 69 0 0 2.8873999999999946 8.337078759999969 110.78750000000001 1 4 0 1 0 0 0 1 3 0 0 0 0.24000240534383332 166 2045 60 58.87670877629494 2.0302313371136185 12.475038495666105 12.475038495666105 0 6 97.99000000000001 1 0.5 0.520020955762976 5.9898171353189955 7.595417607874975 2.112473971090738 8.246189112526022 25.17624369734026 5.6248257797278844 12.707327252599493 7.568660575021997 0.25 1.300511351021694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 9 0 0 0 9 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22.203125 7.8477508650519034 3.4565376186997807 0.9583333333333334 4372.05 0.5862068965517241 637 21.13746372257519 13.58509520714092 13.720713290305055 11.827108913673092 9.957329243755831 8.879363089103157 6.3542916892305925 4.678544169166663 18.257216125849258 11.845976573545597 11.435395605746429 10.334234900864663 8.684026203798128 7.1440377658737075 5.157925905398564 3.874297225715923 8.043544742816746 13.554616923921486 23.027874628632162 6.762719627403341 11.576456829974688 18.169769033973605 3.270445292276656 0.21407617506269555 1.3387529714022082 0.25364688940716357 2.5240409771573766 0.21407617506269555 1.1274166138886474 0.2160345386356956 0 0 0.08333333333333333 0.36516388586145737 0.9969605586833484 0 0 0.08333333333333333 0.36516388586145737 0.8943603574468105 0 0 1 0 0 3 12 6 2 2564.7036944889705 3219.4818348012386 5145.058030026681 5799.378491095326 5223.859443942542 32.87234517770473 33.660459885662824 54.431204852601454 63.6530117484582 62.64928767985589 0.41774265424393087 -0.16462613879615354 -0.029250047900131245 0.014413270554458553 0.025673773273591542 4 5 44.686279999999996 72.92171999999997
draft_8946_00005 11.996218965682083 15.998261342953365 -0.35138077996792993 0.27874075413943644 3.731676496909249 7.705283029701598 0.75 4.778 198.3023372007622 0 9 2.56 2 13 13 0 36 0 0 4.0982 16.79524324 59.796200000000006 1 0 0 0 0 0 0 0 0 0 0 0 0.188229851041115 52 444 11 26.661621902055405 1.904401564432529 4.763906576339979 4.763906576339979 0 4.700439718141093 37.3 1 0.5 0 2.2081252132060087 0.09090909090909091 0 15.159595654909138 2.2081252132060087 0 0 0 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 8 0 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14 11.076923076923077 13.090909090909092 0.75 1043.02 0 239 10.648418081055103 6.770055610029663 5.010949109458356 2.8850278050148317 1.863246029541091 1.1925139025074154 0.7548463194739086 0.47125695125370776 9.167016673835455 5.638221029022792 3.606706895577106 2.1524438478447294 1.2958065811539534 0.7584078794702455 0.4298395747291192 0.24903259289681098 0.2886751345948129 0.20412414523193154 0.14433756729740646 0.04564354645876384 0.03227486121839514 0.018633899812498248 0.4082482904638631 0 0 0 0.06454972243679027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 1 8 0 0 621.4722032317462 603.7669846851718 582.6431131914402 518.1975488482606 464.0987894582704 15.548938071081892 13.664183954265127 14.438652989806073 11.664183954265127 10.664183954265129 0.1953355658809769 -0.0926336760586497 0.003282037329066241 -0.0014925849761104441 -0.02267017101018007 1 2 25.008553999999997 37.393446
draft_8946_00007 11.996132951334703 30.973763425042403 -0.41162247552535847 0.5401424999046465 2.955230787874816 8.569374459961653 0.9583333333333334 5.461999999999997 495.63099854422325 2 24 3.1099999999999994 5 27 32 2 83 0 0 3.6168000000000005 13.081242240000003 128.2537 1 0 0 0 0 0 0 0 0 0 0 0 0.23202596705691728 142 5076 34 63.652122405056375 1.9288521940926173 25.363089229229054 18.760309851949096 3.2031795702110624 6 114.93 1 0.5 0.8320502943378438 6.196678316242384 0.74129063647287 0 25.960394266374358 5.650822755255634 0 0.33333333333333337 0 0 1.1952660568975342 3.5171351766227774 0.8254818122236568 0 0 0 0 0 0 0 0 0 0 0 0 4 0 18 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 3 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33 20.21827744904668 24.913494809688583 0.9583333333333334 5668.09 0 1270 25.00394294329675 15.555460653201072 13.936111781289803 8.046985670282805 5.227685632372429 3.8088671967828533 2.667408952962721 1.400299230001884 21.671990214767327 13.852944616789443 11.398211598081017 5.883790897350385 3.514654484158812 2.2955439831159854 1.4751233987464738 0.8804091951164095 2.7736033621142737 2.9298989192128606 3.0449892250327486 1.3139847819764445 1.0170994458976514 0.6718697335741317 3.345117222155995 0.6035533905932737 0 0 2.4407981765216062 0.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 5 15 0 0 1461.256986439843 1487.8016157379493 1629.8097276148926 1442.459436184218 1392.8653727322194 44.43167735034816 44.3982858830581 50.06978826755775 42.913090662269454 44.113152109696706 1.0642599276555564 -0.8214734068995135 0.391446226445636 0.07567038042348018 -0.3761780755441489 1 7 73.40234999999998 85.92365
draft_8946_00008 11.996151444710167 15.998264625560395 -0.3513970150612471 0.27877585578383324 3.733789986882637 8.015974100926709 0.55 8.349000000000007 304.467631913324 2 14 3.44 2 21 21 0 54 0 0 6.414 41.139396 99.95400000000001 1 0 0 0 0 0 0 0 0 0 0 0 0.1226004855973444 84 1752 19 42.661553325523045 1.939161514796502 4.76417519322842 4.76417519322842 0 5.392317422778761 37.3 1 0.5 0 2.383100997386957 0.05263157894736841 0 31.58949783389692 2.383100997386957 0 0 0 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 10 0 8 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22 19.047619047619047 21.05263157894737 0.55 2347.02 0 639 16.30527233054749 10.770055610029663 7.839376234204548 4.885027805014832 3.277459591914187 2.192513902507416 1.4619531006604563 0.9712569512537079 14.045331851346308 8.587710771805968 5.374473848543474 3.2189404287724543 1.932082415442458 1.121100553454115 0.6552777951643008 0.39151675290904553 0.2886751345948129 0.20412414523193154 0.14433756729740646 0.04564354645876384 0.03227486121839514 0.018633899812498248 0.4082482904638631 0 0 0 0.06454972243679027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 8 0 1 10 0 0 1122.6329984703323 1104.6955658316022 1083.3004979813743 1018.4347640882936 963.328496074252 23.548938071081892 21.664183954265127 22.438652989806073 19.664183954265127 18.664183954265127 0.20722232576878116 -0.09862099027383248 -0.0028796039065491948 0.0101546025503615 -0.02600897761708082 1 2 35.94062399999999 58.14137599999996
draft_8946_00009 11.996163377277338 15.998263803527717 -0.3513931848497884 0.2787569613754241 3.7224741694409427 7.958216466522694 0.7222222222222222 7.865000000000002 280.4461601197481 2 14 3.2199999999999998 2 19 19 0 52 0 0 6.390800000000001 40.842324640000015 88.5188 1 0 0 0 0 0 0 0 0 0 0 0 0.13310009034316006 76 1313 17 38.66155413230578 1.933077706615289 4.764172033029732 4.764172033029732 0 5.247927513443585 37.3 1 0.5 0 2.352779665665871 0.058823529411764705 0 27.408212328519852 2.352779665665871 0 0 0 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 12 0 4 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20 17.05263157894737 19.058823529411764 0.7222222222222222 2221.02 0 521 14.891058768174391 9.770055610029663 7.132269453018 4.385027805014831 2.923906201320913 1.9425139025074156 1.2851764053638195 0.8462569512537077 13.1501443369609 8.28805094328385 5.374473848543475 3.341276041487304 2.0876529762903817 1.272247931239567 0.7728561975661439 0.4701029692921815 0.2886751345948129 0.20412414523193154 0.14433756729740646 0.04564354645876384 0.03227486121839514 0.02282177322938192 0.4082482904638631 0 0 0 0.06454972243679027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 0 1 12 0 0 983.4077550270476 965.6184868020389 944.3773481609081 879.9509408851102 825.4411064337071 21.548938071081892 19.664183954265127 20.438652989806073 17.664183954265127 16.664183954265127 0.1990839429930837 -0.09549610492382067 -0.0023996817996569143 -2.987871488476043e-4 -7.222773057026104e-5 1 2 35.94062399999999 54.62137599999996
draft_8946_00010 11.996141456539478 15.998265448516152 -0.3514005212484703 0.2787755082563985 3.7217817291068283 7.807620394802642 0.8636363636363636 10.468000000000007 338.5685112451579 2 19 3.6599999999999997 2 23 23 0 66 0 0 8.660199999999994 74.99906403999991 105.8062 1 0 0 0 0 0 0 0 0 0 0 0 0.11025114530713472 92 2279 21 46.66155312382736 1.9442313801594733 4.764175983278092 4.764175983278092 0 5.523561956057013 37.3 1 0.5 0 2.408373083650825 0.047619047619047616 0 35.802699138858394 2.408373083650825 0 0 0 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 18 0 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24 21.043478260869566 23.047619047619047 0.8636363636363636 3673.02 0 769 17.71948589292058 11.770055610029663 8.546483015391095 5.385027805014832 3.631012982507461 2.442513902507416 1.6387297959570932 1.0962569512537077 16.238084485700934 10.63822102902279 7.142240801509845 4.6524438478447285 3.0540723335051267 1.992888590589031 1.2913339063570473 0.829777628627849 0.2886751345948129 0.20412414523193154 0.14433756729740646 0.04564354645876384 0.03227486121839514 0.02282177322938192 0.4082482904638631 0 0 0 0.06454972243679027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 1 18 0 0 1206.052323608889 1188.4169715264152 1167.4600488131784 1103.51255299668 1049.853015864033 25.548938071081892 23.664183954265127 24.438652989806073 21.664183954265127 20.664183954265127 0.19512699322621074 -0.09347328415093807 -1.954767213750777e-4 -0.003924188174311862 -8.665506545584211e-6 1 2 46.87269399999999 68.32930599999997
11 changes: 11 additions & 0 deletions processed_data/draft_8946/draft_8946_fingerprints_ecfp6_canonical_success.tsv
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id bits.on
draft_8946_00001 1,15,26,60,75,86,89,104,134,146,159,197,214,222,236,245,254,285,288,292,325,347,381,400,414,453,474,492,499,508,566,586,606,609,610,626,666,676,692,698,703,712,746,752,757,772,782,783,815,820,851,923,948,949,951,952,964,1022
draft_8946_00002 15,20,26,44,58,60,77,89,94,136,153,161,173,175,207,222,229,231,243,244,261,276,285,318,330,332,343,382,401,453,480,492,499,508,530,605,609,618,626,655,670,677,686,690,726,727,746,752,758,762,769,772,795,802,806,818,836,883,922,933,936,941,948,957,964,971,983,1009
draft_8946_00003 20,62,94,107,153,196,207,225,231,269,283,329,390,399,454,508,531,556,626,662,707,727,755,778,781,826,948,994,1022
draft_8946_00004 20,41,58,64,94,130,153,154,391,480,497,508,530,556,599,626,662,707,727,752,778,803,835,850,915,918,946,976
draft_8946_00005 20,50,51,62,64,94,153,154,163,172,283,312,361,391,441,480,481,508,530,556,558,626,727,752,755,778,826,850,864,948,976,994
draft_8946_00006 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994
draft_8946_00007 20,57,62,84,96,138,142,153,183,207,267,280,283,292,308,320,347,370,390,429,430,465,497,508,530,540,542,544,556,600,625,626,640,662,700,718,727,734,748,755,763,778,779,781,826,831,833,877,911,918,919,921,932,948,954,955,987,994,1019
draft_8946_00008 20,50,51,62,64,94,101,137,153,154,172,186,283,295,312,321,391,396,441,480,481,508,530,588,626,727,741,752,778,826,850,864,897,948,976,994
draft_8946_00009 20,50,62,64,94,101,137,153,154,186,283,295,312,361,391,396,480,481,497,508,530,556,588,599,626,662,727,741,752,778,803,826,850,864,897,918,948,976,994
draft_8946_00010 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994
8 changes: 8 additions & 0 deletions processed_data/draft_8946/draft_8946_fingerprints_ecfp6_isomeric_success.tsv
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Original file line number Diff line number Diff line change
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id bits.on
draft_8946_00001 15,26,49,60,85,86,89,109,127,134,146,197,204,222,236,245,254,274,285,297,304,310,343,347,348,381,400,424,472,477,499,508,566,586,589,601,606,609,626,632,689,703,739,741,772,787,801,804,820,841,851,879,910,923,948,964,969,1022
draft_8946_00002 5,15,20,26,35,39,49,60,64,76,85,87,89,94,118,120,152,153,163,170,180,182,207,222,228,231,252,261,281,285,290,316,326,351,368,370,391,401,408,420,424,437,480,499,508,530,552,594,602,609,626,664,690,710,726,727,752,753,758,759,772,802,818,860,936,948,949,964,976,999,1009
draft_8946_00005 20,50,51,62,64,94,153,154,163,172,283,312,361,391,441,480,481,508,530,556,558,626,727,752,755,778,826,850,864,948,976,994
draft_8946_00007 20,57,62,84,96,138,142,153,183,207,267,283,292,308,320,347,370,390,429,430,444,465,497,508,530,540,542,544,556,600,625,626,640,662,700,718,727,734,748,755,763,778,779,781,826,831,833,877,911,918,919,921,932,948,954,955,987,994,1019
draft_8946_00008 20,50,51,62,64,94,101,137,153,154,172,186,283,295,312,321,391,396,441,480,481,508,530,588,626,727,741,752,778,826,850,864,897,948,976,994
draft_8946_00009 20,50,62,64,94,101,137,153,154,186,283,295,312,361,391,396,480,481,497,508,530,556,588,599,626,662,727,741,752,778,803,826,850,864,897,918,948,976,994
draft_8946_00010 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994
11 changes: 11 additions & 0 deletions processed_data/draft_8946/draft_8946_fingerprints_maccs_canonical_success.tsv
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id bits.on
draft_8946_00001 39,40,48,55,58,60,61,66,67,69,73,88,91,96,102,105,106,108,112,115,116,118,124,126,127,128,129,130,132,136,139,140,143,145,146,147,148,149,150,152,154,157,159,160,163,164,165
draft_8946_00002 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165
draft_8946_00003 54,72,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164
draft_8946_00004 34,90,91,99,104,118,123,128,129,132,139,147,154,155,157,159,164
draft_8946_00005 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164
draft_8946_00006 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164
draft_8946_00007 29,30,48,49,72,74,85,86,89,93,95,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164
draft_8946_00008 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164
draft_8946_00009 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164
draft_8946_00010 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164
8 changes: 8 additions & 0 deletions processed_data/draft_8946/draft_8946_fingerprints_maccs_isomeric_success.tsv
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Original file line number Diff line number Diff line change
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id bits.on
draft_8946_00001 39,40,48,55,58,60,61,66,67,69,73,88,91,96,102,105,106,108,112,115,116,118,124,126,127,128,129,130,132,136,139,140,143,145,146,147,148,149,150,152,154,157,159,160,163,164,165
draft_8946_00002 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165
draft_8946_00005 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164
draft_8946_00007 29,30,48,49,72,74,85,86,89,93,95,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164
draft_8946_00008 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164
draft_8946_00009 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164
draft_8946_00010 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164
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