contact_audit.csv

config_id,molecule_id,perturbant,regime,cp_interaction_energy_kcal_mol,minimum_interfragment_distance_A,minimum_interfragment_covalent_ratio,minimum_interfragment_vdw_ratio_ase,clearance_threshold_met,glider_esp_nrmse,mace_polar_l_esp_nrmse,mace_polar_m_esp_nrmse,glider_minus_mace_l_nrmse
nonwater_environment__pros_azaaryl_sulfoxide__ch3cn__altered_orientation,pros_azaaryl_sulfoxide,CH3CN,altered_orientation,96.5870099052949,1.0972984579805445,1.3537798340739653,0.45720768993351396,True,0.40409593149354395,0.6552020280961305,0.5506264459053339,-0.25110609660258654
nonwater_environment__pros_azaaryl_sulfoxide__ch3cn__equilibrium_like,pros_azaaryl_sulfoxide,CH3CN,equilibrium_like,10.94542146643499,1.9621820826714085,1.7765290334430508,0.8053675152281328,True,0.3571586959304467,0.527328726833611,0.4108979670015751,-0.1701700309031643
nonwater_environment__pros_azaaryl_sulfoxide__ch3oh__altered_orientation,pros_azaaryl_sulfoxide,CH3OH,altered_orientation,7.023250555396918,2.001452106102781,1.841365859481118,0.8217170122114436,True,0.29335258765383354,0.3621103474695392,0.28748238911141794,-0.06875775981570564
nonwater_environment__pros_azaaryl_sulfoxide__ch3oh__equilibrium_like,pros_azaaryl_sulfoxide,CH3OH,equilibrium_like,166.15548816738604,1.334502457233762,1.2666168647821567,0.4998136557424191,True,0.5843548044036814,0.6799626202555432,0.4567464984711681,-0.09560781585186184
nonwater_environment__pros_azaaryl_sulfoxide__nh3__altered_orientation,pros_azaaryl_sulfoxide,NH3,altered_orientation,9.856445718157497,1.9688629499002048,1.7765290334430508,0.7844201266869558,True,0.42177433916753104,0.45627496293292646,0.4610839312141476,-0.03450062376539542
nonwater_environment__pros_azaaryl_sulfoxide__nh3__equilibrium_like,pros_azaaryl_sulfoxide,NH3,equilibrium_like,11.841149178996135,1.9596186851821984,1.7765290334430508,0.7339395803788018,True,0.3662551392626158,0.42855622888038475,0.3460305999561177,-0.06230108961776892
nonwater_environment__pros_cyano_cyclic_acetal__ch3cn__altered_orientation,pros_cyano_cyclic_acetal,CH3CN,altered_orientation,32.11081945135227,2.245379453619403,1.2979071986239326,0.680418016248304,True,0.46262797446376575,0.3584144381253773,0.3927789952845628,0.10421353633838842
nonwater_environment__pros_cyano_cyclic_acetal__ch3cn__equilibrium_like,pros_cyano_cyclic_acetal,CH3CN,equilibrium_like,27.094242832737752,2.245379453619403,1.2979071986239326,0.680418016248304,True,0.4095850215101469,0.5706370627092545,0.6523068900150637,-0.1610520411991076
nonwater_environment__pros_cyano_cyclic_acetal__ch3oh__altered_orientation,pros_cyano_cyclic_acetal,CH3OH,altered_orientation,49.30208454499139,1.441116575473424,1.0835462973484389,0.4885140919224293,True,0.44069589906198064,0.7432595725125233,0.7015288920878983,-0.30256367345054264
nonwater_environment__pros_cyano_cyclic_acetal__ch3oh__equilibrium_like,pros_cyano_cyclic_acetal,CH3OH,equilibrium_like,25.33183008774216,2.245379453619403,1.3365353890591685,0.686660383369848,True,0.3122069170695479,0.3507539587695468,0.3299978679236178,-0.038547041699998896
nonwater_environment__pros_cyano_cyclic_acetal__nh3__altered_orientation,pros_cyano_cyclic_acetal,NH3,altered_orientation,76.32163546368804,1.4076110659372167,1.0583541849152005,0.4771562917964567,True,0.49137212009921744,0.7281181468989145,0.7334995076975988,-0.23674602679969708
nonwater_environment__pros_cyano_cyclic_acetal__nh3__equilibrium_like,pros_cyano_cyclic_acetal,NH3,equilibrium_like,36.89990533807562,2.245379453619403,1.2979071986239326,0.680418016248304,True,0.3625131621277957,0.3986328216115524,0.42090352910034706,-0.03611965948375667
nonwater_environment__pros_halogen_oxazinanone__ch3cn__altered_orientation,pros_halogen_oxazinanone,CH3CN,altered_orientation,73.05440395533608,1.872968038225832,1.3189915762153746,0.6041832381373651,True,0.44805985763956224,0.7625863493302293,0.5988424953441702,-0.31452649169066704
nonwater_environment__pros_halogen_oxazinanone__ch3cn__equilibrium_like,pros_halogen_oxazinanone,CH3CN,equilibrium_like,47.99549991235123,1.872968038225832,1.3189915762153746,0.6041832381373651,True,0.3496890911394748,0.6053369724325007,0.5982342441211245,-0.25564788129302596
nonwater_environment__pros_halogen_oxazinanone__ch3oh__altered_orientation,pros_halogen_oxazinanone,CH3OH,altered_orientation,50.11698409446878,1.872968038225832,1.367129954909366,0.610087308868349,True,0.3520420793564382,0.4937539301466967,0.5696398278619685,-0.1417118507902585
nonwater_environment__pros_halogen_oxazinanone__ch3oh__equilibrium_like,pros_halogen_oxazinanone,CH3OH,equilibrium_like,53.392979063869454,1.872968038225832,1.367129954909366,0.610087308868349,True,0.32176076686306865,0.552055185607383,0.6426085351818681,-0.23029441874431433
nonwater_environment__pros_halogen_oxazinanone__nh3__altered_orientation,pros_halogen_oxazinanone,NH3,altered_orientation,117.19436770988115,1.0584946862590232,1.0377398884892384,0.38490715839433576,True,1.0580438722818997,1.240545754962276,1.2918776382359771,-0.18250188268037637
nonwater_environment__pros_halogen_oxazinanone__nh3__equilibrium_like,pros_halogen_oxazinanone,NH3,equilibrium_like,149.63665260983453,0.9073317002079871,0.8895408825568503,0.32993879971327283,True,0.4848888566168676,0.7076215610512604,0.5831525111379765,-0.2227327044343928
nonwater_environment__pros_heteroaryl_amide__ch3cn__altered_orientation,pros_heteroaryl_amide,CH3CN,altered_orientation,-2.0886859573692274,2.6368226544015094,2.3174894409360443,0.9092491933214844,True,0.5381757496525454,0.9362907598299066,0.6621419197189456,-0.3981150101773612
nonwater_environment__pros_heteroaryl_amide__ch3cn__equilibrium_like,pros_heteroaryl_amide,CH3CN,equilibrium_like,-0.08893496076031969,2.429186683718027,2.045526315822589,0.8376505817771036,True,0.2974372535807585,0.4601520407116057,0.37050731078292404,-0.1627147871308472
nonwater_environment__pros_heteroaryl_amide__ch3oh__altered_orientation,pros_heteroaryl_amide,CH3OH,altered_orientation,-1.2765661893459574,2.608318947774049,2.399091181814074,0.9899338513963467,True,0.3975336613225657,0.5350702268453081,0.5534336088220577,-0.13753656552274246
nonwater_environment__pros_heteroaryl_amide__ch3oh__equilibrium_like,pros_heteroaryl_amide,CH3OH,equilibrium_like,-0.15158445903453818,2.0443423675161214,2.2846819279644945,0.8518093184862843,True,0.40734781604411335,0.47323611400783144,0.6168311464746129,-0.06588829796371809
nonwater_environment__pros_heteroaryl_amide__nh3__altered_orientation,pros_heteroaryl_amide,NH3,altered_orientation,-0.9192940440145622,2.6133023100739954,2.3174894409360443,0.9791345730174773,True,0.5371741147754687,0.5605704070143877,0.6317996982159833,-0.023396292238918925
nonwater_environment__pros_heteroaryl_amide__nh3__equilibrium_like,pros_heteroaryl_amide,NH3,equilibrium_like,0.1906612179079697,2.156181045637484,2.3174894409360443,0.8984087710832549,True,0.9067232505203795,1.0889444382763085,1.1165080529441611,-0.182221187755929
nonwater_environment__pros_isoxazole_thioether__ch3cn__altered_orientation,pros_isoxazole_thioether,CH3CN,altered_orientation,6.248977136479151,2.320475416931129,1.812871419477445,0.7683693433546784,True,0.42045862180612104,0.5685941272418696,0.5335339982698689,-0.1481355054357486
nonwater_environment__pros_isoxazole_thioether__ch3cn__equilibrium_like,pros_isoxazole_thioether,CH3CN,equilibrium_like,5.636363273743737,2.320475416931129,1.812871419477445,0.7683693433546784,True,0.40813555349998654,0.6594837182580202,0.5936623388935405,-0.2513481647580337
nonwater_environment__pros_isoxazole_thioether__ch3oh__altered_orientation,pros_isoxazole_thioether,CH3OH,altered_orientation,7.0409438698843205,1.7137736508034094,1.886565379618804,0.6418627910989572,True,0.5004294797977173,0.5915299745079,0.5890834967718607,-0.09110049471018267
nonwater_environment__pros_isoxazole_thioether__ch3oh__equilibrium_like,pros_isoxazole_thioether,CH3OH,equilibrium_like,5.703147547954666,2.320475416931129,1.886565379618804,0.7760787347595748,True,0.4567174389820285,0.4387384831191293,0.4556160478225003,0.017978955862899215
nonwater_environment__pros_isoxazole_thioether__nh3__altered_orientation,pros_isoxazole_thioether,NH3,altered_orientation,12.168146616188444,1.6930823052641215,1.812871419477445,0.6341132236767085,True,0.5086720605839298,0.6049319084999284,0.7426151399904246,-0.09625984791599862
nonwater_environment__pros_isoxazole_thioether__nh3__equilibrium_like,pros_isoxazole_thioether,NH3,equilibrium_like,16.102530093712303,1.4935387924722254,1.6972031732638928,0.559377825263419,True,0.45115103176262,0.5398022563619489,0.643383152837625,-0.08865122459932889
nonwater_environment__pros_polyfunctional_oxane__ch3cn__altered_orientation,pros_polyfunctional_oxane,CH3CN,altered_orientation,121.69545883104323,1.4261618022614229,1.224099408665717,0.4917799339010129,True,0.753374481678848,1.0113348342699167,0.7914578017608217,-0.25796035259106864
nonwater_environment__pros_polyfunctional_oxane__ch3cn__equilibrium_like,pros_polyfunctional_oxane,CH3CN,equilibrium_like,13.618066468112477,2.376337907848957,1.6734773998936316,0.7665606154351473,True,3.561248905724672,3.7136518500546245,3.518751238963169,-0.15240294432995238
nonwater_environment__pros_polyfunctional_oxane__ch3oh__altered_orientation,pros_polyfunctional_oxane,CH3OH,altered_orientation,30.244145943162952,1.7349411280956597,1.481880135746441,0.6308876827465163,True,0.46202058381993927,1.0915418223114421,1.1356527100544285,-0.6295212384915029
nonwater_environment__pros_polyfunctional_oxane__ch3oh__equilibrium_like,pros_polyfunctional_oxane,CH3OH,equilibrium_like,22.155643252163355,1.8376530594979497,1.605172429965413,0.6682374768977973,True,0.395108755708864,0.92245441213956,0.9665623189392882,-0.527345656430696
nonwater_environment__pros_polyfunctional_oxane__nh3__altered_orientation,pros_polyfunctional_oxane,NH3,altered_orientation,13.842874574595953,1.8449773595881809,1.6734773998936316,0.6709008576602999,True,0.6660731692849617,1.388451624175077,1.2022017473835154,-0.7223784548901153
nonwater_environment__pros_polyfunctional_oxane__nh3__equilibrium_like,pros_polyfunctional_oxane,NH3,equilibrium_like,16.029658724954704,2.2903265718835772,1.6734773998936316,0.7665606154351473,True,0.3694167683378428,0.5759233187387586,0.572982633064721,-0.20650655040091576
nonwater_environment__pros_sulfonyl_piperidinol__ch3cn__altered_orientation,pros_sulfonyl_piperidinol,CH3CN,altered_orientation,0.1992713886312269,2.4497853501011457,1.8138506459011496,0.8672882106716726,True,0.4926585119248701,0.6503765494301551,0.5581984323039595,-0.157718037505285
nonwater_environment__pros_sulfonyl_piperidinol__ch3cn__equilibrium_like,pros_sulfonyl_piperidinol,CH3CN,equilibrium_like,7.582865924285221,2.127117304372458,1.8138506459011496,0.7334887261040073,True,0.3813389728665636,0.45531950054121306,0.4064869184660216,-0.07398052767464947
nonwater_environment__pros_sulfonyl_piperidinol__ch3oh__altered_orientation,pros_sulfonyl_piperidinol,CH3OH,altered_orientation,20.935698275081297,1.6990361667297134,1.5429172014857322,0.6246456516533079,True,0.4145272624347651,0.6328359921845566,0.5698454904386124,-0.21830872974979143
nonwater_environment__pros_sulfonyl_piperidinol__ch3oh__equilibrium_like,pros_sulfonyl_piperidinol,CH3OH,equilibrium_like,101.24884821845968,1.4073854983261675,1.2916297764838782,0.51742113841461,True,0.5175826210394041,0.8220832996152303,0.6718771411441348,-0.3045006785758262
nonwater_environment__pros_sulfonyl_piperidinol__nh3__altered_orientation,pros_sulfonyl_piperidinol,NH3,altered_orientation,10.123865611637724,1.544759753241116,1.7125191239880615,0.6436498961478531,True,0.7397799076654897,0.7616109027957554,1.0506333370129828,-0.02183099513026565
nonwater_environment__pros_sulfonyl_piperidinol__nh3__equilibrium_like,pros_sulfonyl_piperidinol,NH3,equilibrium_like,2.1609342273435725,2.010610240908357,1.8138506459011496,0.7391949431132598,True,0.4622218069647334,0.41129110057049334,0.5691308831816282,0.05093070639424008
nonwater_environment__prospective_diverse_01__ch3cn__altered_orientation,prospective_diverse_01,CH3CN,altered_orientation,26.365390637384564,2.091377099337142,1.5265526272533885,0.6812303255169844,True,0.27309239089144627,0.3859815348211098,0.3683627974917183,-0.11288914392966354
nonwater_environment__prospective_diverse_01__ch3cn__equilibrium_like,prospective_diverse_01,CH3CN,equilibrium_like,27.01272002945216,2.091377099337142,1.5265526272533885,0.6812303255169844,True,0.24883819672230023,0.38139276227362745,0.3615233693003578,-0.13255456555132722
nonwater_environment__prospective_diverse_01__ch3oh__altered_orientation,prospective_diverse_01,CH3OH,altered_orientation,22.761133325217084,2.091377099337142,1.5843765904069258,0.6879529932030073,True,0.20217753327425447,0.30300582712957624,0.28590698357352085,-0.10082829385532177
nonwater_environment__prospective_diverse_01__ch3oh__equilibrium_like,prospective_diverse_01,CH3OH,equilibrium_like,34.95237395253943,1.732081887673087,1.5698741189466878,0.6367948124067223,True,0.2825145747518189,0.4387223884115165,0.3637927593322271,-0.1562078136596976
nonwater_environment__prospective_diverse_01__nh3__altered_orientation,prospective_diverse_01,NH3,altered_orientation,30.40502383272709,2.091377099337142,1.5265526272533885,0.6812303255169844,True,0.21925560167808947,0.3171445023761316,0.2817584123954302,-0.09788890069804215
nonwater_environment__prospective_diverse_01__nh3__equilibrium_like,prospective_diverse_01,NH3,equilibrium_like,27.86114240020246,1.5972878937070467,1.5265526272533885,0.5872381956820377,True,0.28655730240633986,0.4923573137075828,0.36865153909512927,-0.20580001130124292
nonwater_environment__prospective_diverse_02__ch3cn__altered_orientation,prospective_diverse_02,CH3CN,altered_orientation,66.09257625162995,1.2164768404578148,1.3245279142713404,0.5068653479817095,True,0.2456689910539409,0.3678216306660978,0.3321786442532692,-0.12215263961215689
nonwater_environment__prospective_diverse_02__ch3cn__equilibrium_like,prospective_diverse_02,CH3CN,equilibrium_like,18.113354047251697,2.223888509133528,1.623276284039071,0.7243936511835595,True,0.25303567189893406,0.3734255098748637,0.39240092046007113,-0.12038983797592967
nonwater_environment__prospective_diverse_02__ch3oh__altered_orientation,prospective_diverse_02,CH3OH,altered_orientation,16.017191669270332,1.8932521877764077,1.6847640220708544,0.6960485983854037,True,0.2076710764106936,0.29276869074610207,0.24958927809128648,-0.08509761433540847
nonwater_environment__prospective_diverse_02__ch3oh__equilibrium_like,prospective_diverse_02,CH3OH,equilibrium_like,13.188366633686861,2.223888509133528,1.6847640220708544,0.731542272741292,True,0.24432411196108225,0.27964912422191923,0.21723223827918475,-0.03532501226083698
nonwater_environment__prospective_diverse_02__nh3__altered_orientation,prospective_diverse_02,NH3,altered_orientation,23.14343846931255,1.732369584195369,1.623276284039071,0.6369005824448635,True,0.276598340513601,0.49494757728007777,0.38903052880978956,-0.21834923676647677
nonwater_environment__prospective_diverse_02__nh3__equilibrium_like,prospective_diverse_02,NH3,equilibrium_like,18.817527085501826,2.1411083163708273,1.623276284039071,0.7243936511835595,True,0.2592514454131703,0.3067000391919765,0.24925158791592197,-0.047448593778806225
nonwater_environment__prospective_diverse_03__ch3cn__altered_orientation,prospective_diverse_03,CH3CN,altered_orientation,-3.1680948166160054,2.714233334784049,2.4678509437012135,1.0101786323699593,True,0.6441133466949653,0.8080327668346435,0.9671043632632166,-0.1639194201396782
nonwater_environment__prospective_diverse_03__ch3cn__equilibrium_like,prospective_diverse_03,CH3CN,equilibrium_like,117.8076417916241,0.9637772176797172,1.0780570835373446,0.39776588951173053,True,0.2681366761652253,0.3337887678635089,0.2951930840351734,-0.06565209169828362
nonwater_environment__prospective_diverse_03__ch3oh__altered_orientation,prospective_diverse_03,CH3OH,altered_orientation,-1.124492695621645,2.9298668721542582,2.828422096100123,1.1471896077924097,True,0.5997427880368305,1.0396716917832838,1.1339873907736948,-0.4399289037464533
nonwater_environment__prospective_diverse_03__ch3oh__equilibrium_like,prospective_diverse_03,CH3OH,equilibrium_like,-0.7599512897685353,2.3896638544537847,2.5778749322513272,0.9956932747453257,True,0.36503101310279934,0.46239845401613805,0.6553143517586042,-0.09736744091333871
nonwater_environment__prospective_diverse_03__nh3__altered_orientation,prospective_diverse_03,NH3,altered_orientation,-1.2820780302032508,2.928498249459631,2.7322172628994386,1.134674812071038,True,0.5211501924300779,0.6432956923054566,0.7546525356240193,-0.1221454998753787
nonwater_environment__prospective_diverse_03__nh3__equilibrium_like,prospective_diverse_03,NH3,equilibrium_like,-0.3828988970933855,2.358782017231224,2.7322172628994386,0.9828258405418452,True,0.6212993651822789,0.9292977129768953,1.3368981289079478,-0.30799834779461643
nonwater_environment__prospective_diverse_04__ch3cn__altered_orientation,prospective_diverse_04,CH3CN,altered_orientation,35.75617417908341,2.108923618360758,1.4851574777188437,0.6802979414066961,True,0.2483267387427693,0.44413865576130773,0.4418530560839625,-0.19581191701853842
nonwater_environment__prospective_diverse_04__ch3cn__equilibrium_like,prospective_diverse_04,CH3CN,equilibrium_like,47.36581877918801,1.9229735056565649,1.4851574777188437,0.6802979414066961,True,0.4122202724239782,0.5897587324740565,0.45601809704407215,-0.17753846005007834
nonwater_environment__prospective_diverse_04__ch3oh__altered_orientation,prospective_diverse_04,CH3OH,altered_orientation,75.38320622368909,1.416396028270817,1.388623557128252,0.5150531035468856,True,0.3227604289814946,0.48746472505341365,0.4262180489974674,-0.16470429607191905
nonwater_environment__prospective_diverse_04__ch3oh__equilibrium_like,prospective_diverse_04,CH3OH,equilibrium_like,24.4063857545096,2.108923618360758,1.539360305372816,0.6869458040263055,True,0.23060207689620565,0.30467082689414426,0.2740557950094023,-0.07406874999793861
nonwater_environment__prospective_diverse_04__nh3__altered_orientation,prospective_diverse_04,NH3,altered_orientation,32.74395299216751,1.823970699987274,1.4851574777188437,0.6632620723265022,True,0.3758758695154664,0.4197339348354537,0.5737855614478026,-0.04385806531998726
nonwater_environment__prospective_diverse_04__nh3__equilibrium_like,prospective_diverse_04,NH3,equilibrium_like,30.799391227825023,2.0513228061558064,1.4851574777188437,0.6802979414066961,True,0.3237007235451032,0.32723879711541315,0.452733531538224,-0.003538073570309941
nonwater_environment__prospective_diverse_05__ch3cn__altered_orientation,prospective_diverse_05,CH3CN,altered_orientation,31.811195470026597,2.1052955671035463,1.5217767810582712,0.6710941073912158,True,0.29521416931015204,0.5001552641614241,0.3994784489593442,-0.20494109485127204
nonwater_environment__prospective_diverse_05__ch3cn__equilibrium_like,prospective_diverse_05,CH3CN,equilibrium_like,25.34598474374265,2.1052955671035463,1.536712092776311,0.6857640283724906,True,0.24855134551292762,0.31758223407039987,0.4016748928693461,-0.06903088855747225
nonwater_environment__prospective_diverse_05__ch3oh__altered_orientation,prospective_diverse_05,CH3OH,altered_orientation,74.3261173208007,1.3133291569189782,1.3539475844525548,0.4828416005614033,True,0.25481179330088644,0.5044315561133854,0.5182311939529122,-0.24961976281249898
nonwater_environment__prospective_diverse_05__ch3oh__equilibrium_like,prospective_diverse_05,CH3OH,equilibrium_like,24.273755992307564,1.847492008263876,1.5949208841693532,0.6792250023455583,True,0.2389312609631127,0.42695156966165426,0.3679705058939641,-0.18802030869854156
nonwater_environment__prospective_diverse_05__nh3__altered_orientation,prospective_diverse_05,NH3,altered_orientation,32.48886141180257,1.8558300779658183,1.536712092776311,0.6822904692787979,True,0.20677703369463027,0.4775933353320224,0.35278877806102205,-0.2708163016373921
nonwater_environment__prospective_diverse_05__nh3__equilibrium_like,prospective_diverse_05,NH3,equilibrium_like,24.482747003966725,1.7689403799830288,1.536712092776311,0.6503457294642812,True,0.2847006400342715,0.47076261174710465,0.42363907542635865,-0.18606197171283317