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dhfr

Bundled with caret · exported, loads via data()

Class
data.frame
Dimensions
325 × 229
Missing
0
Format
rda
Fingerprint
cbf9f1dc
Columns
ColumnTypeDistinctMissingRange or levels
Yfactor202 levels
moeGao_Abra_Lnumeric2150-2.8902 – 3.0636
moeGao_Abra_Rnumeric2030-2.7612 – 3.1622
moeGao_Abra_aciditynumeric270-0.6502 – 5.8406
moeGao_Abra_basicitynumeric2540-2.0153 – 4.1592
moeGao_Abra_pinumeric2500-2.8418 – 2.4696
moe2D_BCUT_PEOE_0numeric1810-2.8609 – 2.2807
moe2D_BCUT_PEOE_1numeric2750-3.0312 – 8.4309
moe2D_BCUT_PEOE_2numeric2890-3.4899 – 2.1451
moe2D_BCUT_PEOE_3numeric1690-1.8216 – 2.8875
moe2D_BCUT_SLOGP_0numeric690-2.6745 – 0.7297
moe2D_BCUT_SLOGP_1numeric2750-4.9626 – 7.7412
moe2D_BCUT_SLOGP_2numeric2860-3.8601 – 1.8553
moe2D_BCUT_SLOGP_3numeric1670-2.5286 – 3.5927
moe2D_BCUT_SMR_0numeric1720-2.8645 – 2.1667
moe2D_BCUT_SMR_1numeric2700-2.2405 – 4.8759
moe2D_BCUT_SMR_2numeric2790-5.3162 – 2.4337
moe2D_BCUT_SMR_3numeric1680-1.9647 – 2.9567
moe2D_FChargenumeric20-0.0711 – 14.0358
moe2D_GCUT_PEOE_0numeric1940-2.4504 – 1.6605
moe2D_GCUT_PEOE_1numeric2680-2.5723 – 6.2913
moe2D_GCUT_PEOE_2numeric2610-1.8619 – 2.88
moe2D_GCUT_PEOE_3numeric2290-2.7439 – 2.4177
moe2D_GCUT_SLOGP_0numeric40-4.9571 – 0.2042
moe2D_GCUT_SLOGP_1numeric2780-3.3091 – 3.3833
moe2D_GCUT_SLOGP_2numeric2710-2.0348 – 2.8711
moe2D_GCUT_SLOGP_3numeric2260-3.5111 – 2.3064
moe2D_GCUT_SMR_0numeric1370-2.7851 – 3.0091
moe2D_GCUT_SMR_1numeric2160-2.8188 – 5.5386
moe2D_GCUT_SMR_2numeric2870-2.7992 – 2.9416
moe2D_GCUT_SMR_3numeric2220-3.0696 – 2.3794
moe2D_Kier1numeric400-2.5978 – 4.0235
moe2D_Kier2numeric690-2.5694 – 3.4712
moe2D_Kier3numeric1110-2.2066 – 4.5909
moe2D_KierA1numeric1910-2.6153 – 3.4762
moe2D_KierA2numeric2220-2.6241 – 3.0953
moe2D_KierA3numeric2460-2.3725 – 4.3068
moe2D_KierFlexnumeric2210-2.2371 – 2.8625
moe2D_PEOE_PC.numeric2780-2.076 – 4.373
moe2D_PEOE_PC..1numeric2770-4.4238 – 2.0837
moe2D_PEOE_RPC.numeric2850-1.242 – 5.5126
moe2D_PEOE_RPC..1numeric2630-2.6966 – 3.1836
moe2D_PEOE_VSA.0numeric1880-1.7716 – 2.7566
moe2D_PEOE_VSA.1numeric1370-2.3566 – 2.7796
moe2D_PEOE_VSA.2numeric510-3.3625 – 3.1098
moe2D_PEOE_VSA.3numeric100-0.8687 – 2.4451
moe2D_PEOE_VSA.4numeric90-2.3016 – 4.3925
moe2D_PEOE_VSA.5numeric70-0.2901 – 5.1791
moe2D_PEOE_VSA.6numeric50-0.2151 – 7.0803
moe2D_PEOE_VSA.0.1numeric1150-2.3867 – 3.4973
moe2D_PEOE_VSA.1.1numeric350-0.9496 – 2.3945
moe2D_PEOE_VSA.2.1numeric50-0.352 – 5.0689
moe2D_PEOE_VSA.3.1numeric40-0.651 – 5.5556
moe2D_PEOE_VSA.4.1numeric80-2.7172 – 3.956
moe2D_PEOE_VSA.5.1numeric120-0.2994 – 5.1483
moe2D_PEOE_VSA.6.1numeric200-0.8433 – 6.9564
moe2D_PEOE_VSA_FHYDnumeric2270-4.9308 – 1.5613
moe2D_PEOE_VSA_FNEGnumeric2420-2.1655 – 1.903
moe2D_PEOE_VSA_FPNEGnumeric2370-1.3928 – 4.5947
moe2D_PEOE_VSA_FPOLnumeric2270-1.5618 – 4.9308
moe2D_PEOE_VSA_FPOSnumeric2420-1.903 – 2.1655
moe2D_PEOE_VSA_FPPOSnumeric2180-1.7597 – 4.282
moe2D_PEOE_VSA_HYDnumeric2270-3.263 – 2.403
moe2D_PEOE_VSA_NEGnumeric2280-2.5396 – 2.6992
moe2D_PEOE_VSA_PNEGnumeric610-1.0966 – 6.0408
moe2D_PEOE_VSA_POLnumeric800-1.1662 – 5.5862
moe2D_PEOE_VSA_POSnumeric2390-2.0167 – 2.3649
moe2D_PEOE_VSA_PPOSnumeric180-1.4904 – 5.4458
moe2D_Q_PC.numeric2370-2.4569 – 5.1085
moe2D_Q_PC..1numeric2340-5.1049 – 2.4474
moe2D_Q_RPC.numeric2090-2.3209 – 4.1837
moe2D_Q_RPC..1numeric2110-2.892 – 4.158
moe2D_Q_VSA_FHYDnumeric2370-3.7039 – 2.3165
moe2D_Q_VSA_FNEGnumeric2410-2.28 – 2.295
moe2D_Q_VSA_FPNEGnumeric2300-1.2066 – 4.4429
moe2D_Q_VSA_FPOLnumeric2370-2.3165 – 3.7039
moe2D_Q_VSA_FPOSnumeric2410-2.295 – 2.28
moe2D_Q_VSA_FPPOSnumeric2370-2.1985 – 2.7661
moe2D_Q_VSA_HYDnumeric2120-3.6457 – 2.8316
moe2D_Q_VSA_NEGnumeric2140-2.6656 – 3.2744
moe2D_Q_VSA_PNEGnumeric840-0.992 – 6.1424
moe2D_Q_VSA_POLnumeric1650-1.802 – 4.1152
moe2D_Q_VSA_POSnumeric2360-2.0532 – 2.4818
moe2D_Q_VSA_PPOSnumeric1550-1.7183 – 2.7533
moe2D_SMRnumeric2220-3.1665 – 2.4559
moe2D_SMR_VSA0numeric120-0.4111 – 5.0419
moe2D_SMR_VSA1numeric330-2.2766 – 3.6288
moe2D_SMR_VSA2numeric350-0.4742 – 5.4107
moe2D_SMR_VSA3numeric670-1.79 – 4.2213
moe2D_SMR_VSA4numeric550-1.2599 – 3.586
moe2D_SMR_VSA5numeric960-2.776 – 2.9306
moe2D_SMR_VSA6numeric150-0.4493 – 5.3069
moe2D_SMR_VSA7numeric660-1.4566 – 2.9655
moe2D_SlogPnumeric2310-3.4586 – 2.5075
moe2D_SlogP_VSA0numeric190-2.1212 – 3.1639
moe2D_SlogP_VSA1numeric320-2.6558 – 3.3118
moe2D_SlogP_VSA2numeric120-0.406 – 5.4317
moe2D_SlogP_VSA3numeric120-0.3744 – 4.6678
moe2D_SlogP_VSA4numeric280-0.8373 – 5.2275
moe2D_SlogP_VSA5numeric570-1.1287 – 2.846
moe2D_SlogP_VSA6numeric60-0.492 – 3.4066
moe2D_SlogP_VSA7numeric790-2.3511 – 2.7875
moe2D_SlogP_VSA8numeric70-0.372 – 5.5296
moe2D_SlogP_VSA9numeric1020-1.4527 – 3.8791
moe2D_TPSAnumeric1010-1.3942 – 4.774
moe2D_VAdjEqnumeric400-2.4599 – 3.5501
moe2D_VAdjManumeric240-3.4549 – 2.4751
moe2D_VDistEqnumeric1880-3.5186 – 2.4596
moe2D_VDistManumeric1930-3.3632 – 2.7239
moe2D_Weightnumeric1780-2.8819 – 3.5652
moe2D_a_ICnumeric1980-2.5456 – 3.7011
moe2D_a_ICMnumeric1640-2.3971 – 2.8323
moe2D_a_accnumeric90-1.3899 – 3.9739
moe2D_a_aronumeric100-3.3276 – 2.2099
moe2D_a_basenumeric20-0.0711 – 14.0358
moe2D_a_countnumeric380-2.7959 – 2.6114
moe2D_a_donnumeric90-0.6792 – 5.8181
moe2D_a_heavynumeric240-2.8275 – 3.5702
moe2D_a_hydnumeric180-3.5578 – 2.6452
moe2D_a_nBrnumeric20-0.1763 – 5.6571
moe2D_a_nCnumeric170-3.1661 – 2.4033
moe2D_a_nClnumeric30-0.4234 – 2.8727
moe2D_a_nFnumeric30-0.2065 – 5.1402
moe2D_a_nHnumeric220-2.4283 – 2.8739
moe2D_a_nNnumeric60-1.5944 – 3.7608
moe2D_a_nOnumeric70-1.059 – 3.3358
moe2D_a_nSnumeric20-0.4581 – 2.1775
moe2D_apolnumeric2060-3.1111 – 2.5845
moe2D_b_1rotNnumeric110-2.1181 – 3.328
moe2D_b_1rotRnumeric600-2.5614 – 2.4772
moe2D_b_arnumeric90-3.2599 – 2.5947
moe2D_b_countnumeric380-2.8662 – 2.5105
moe2D_b_doublenumeric40-0.3802 – 4.1032
moe2D_b_heavynumeric240-2.8941 – 3.2474
moe2D_b_rotNnumeric120-2.0534 – 3.6042
moe2D_b_rotRnumeric610-2.5521 – 2.8329
moe2D_b_singlenumeric350-2.2758 – 2.8407
moe2D_b_triplenumeric20-0.1008 – 9.8996
moe2D_balabanJnumeric1890-2.1949 – 3.7084
moe2D_bpolnumeric2140-2.392 – 2.2975
moe2D_chi0numeric800-2.7045 – 3.8967
moe2D_chi0_Cnumeric1160-3.1516 – 2.6284
moe2D_chi0vnumeric2080-3.068 – 2.5785
moe2D_chi0v_Cnumeric1440-3.0274 – 2.6917
moe2D_chi1numeric1370-2.8702 – 3.2691
moe2D_chi1_Cnumeric1430-3.0036 – 3.6786
moe2D_chi1vnumeric2730-3.2077 – 2.5629
moe2D_chi1v_Cnumeric1660-2.8749 – 3.5058
moeGao_chi2_Cnumeric1650-2.77 – 3.73
moeGao_chi2v_Cnumeric1810-2.5621 – 3.4526
moeGao_chi3cnumeric1290-1.9705 – 6.509
moeGao_chi3c_Cnumeric640-1.4581 – 5.5795
moeGao_chi3cvnumeric2820-2.0898 – 5.9772
moeGao_chi3cv_Cnumeric730-1.3109 – 8.7793
moeGao_chi3pnumeric2150-2.8901 – 2.6292
moeGao_chi3p_Cnumeric1690-2.3073 – 4.0048
moeGao_chi3pvnumeric3090-2.8897 – 2.6816
moeGao_chi3pv_Cnumeric1800-2.1414 – 3.8161
moeGao_chi4cnumeric40-0.2136 – 5.8314
moeGao_chi4c_Cnumeric20-0.0502 – 19.8747
moeGao_chi4canumeric2230-2.737 – 2.2201
moeGao_chi4ca_Cnumeric1460-1.6889 – 4.2593
moeGao_chi4cavnumeric3120-2.705 – 2.6184
moeGao_chi4cav_Cnumeric1520-1.5331 – 4.1466
moeGao_chi4cvnumeric50-0.0934 – 19.3874
moeGao_chi4cv_Cnumeric20-0.0502 – 19.8747
moeGao_chi4pcnumeric2080-2.2443 – 4.0688
moeGao_chi4pc_Cnumeric1120-1.1925 – 4.0632
moeGao_chi4pcvnumeric2910-2.1229 – 3.7685
moeGao_chi4pcv_Cnumeric1180-1.1442 – 5.9257
moe2D_chiralnumeric30-0.3716 – 5.3031
moe2D_densitynumeric2230-1.8643 – 2.9405
moe2D_diameternumeric150-3.191 – 3.5654
moe2D_kS_aaCHnumeric3100-2.087 – 3.2018
moe2D_kS_aaNnumeric2070-3.0325 – 1.8778
moe2D_kS_aaNHnumeric350-0.3834 – 2.8034
moe2D_kS_aaOnumeric310-0.2964 – 6.5162
moe2D_kS_aaSnumeric190-0.2641 – 4.0438
moe2D_kS_aaaCnumeric2700-1.6385 – 4.0708
moe2D_kS_aasCnumeric3120-3.4532 – 3.6657
moe2D_kS_aasNnumeric70-0.1427 – 7.7964
moe2D_kS_dOnumeric470-0.3595 – 4.5975
moe2D_kS_ddsNnumeric30-16.3444 – 0.0699
moe2D_kS_ddssSnumeric20-11.5822 – 0.0871
moe2D_kS_dsCHnumeric90-0.1539 – 7.5279
moe2D_kS_dsNnumeric130-0.1909 – 5.2831
moe2D_kS_dssCnumeric470-6.7922 – 1.8631
moe2D_kS_sBrnumeric110-0.1763 – 5.742
moe2D_kS_sCH3numeric2280-1.1885 – 3.4717
moe2D_kS_sClnumeric520-0.4237 – 3.0768
moe2D_kS_sFnumeric160-0.207 – 5.6076
moe2D_kS_sNH2numeric790-4.9423 – 4.7512
moe2D_kS_sOHnumeric190-0.2295 – 5.2923
moe2D_kS_ssCH2numeric2740-1.8188 – 3.6802
moe2D_kS_ssNHnumeric1220-0.8031 – 2.9834
moe2D_kS_ssOnumeric1230-0.9161 – 2.5233
moe2D_kS_ssSnumeric320-0.3336 – 3.2271
moe2D_kS_sssCHnumeric450-5.7223 – 3.5891
moe2D_kS_sssNnumeric950-0.625 – 1.9105
moe2D_kS_ssssCnumeric130-5.6481 – 0.5575
moe2D_kS_tCHnumeric50-0.1007 – 10.1929
moe2D_kS_tsCnumeric50-0.1006 – 10.3936
moe2D_lip_accnumeric110-1.7129 – 4.1241
moe2D_lip_donnumeric60-0.7921 – 5.4719
moe2D_lip_druglikenumeric20-7.4548 – 0.1338
moe2D_lip_violationnumeric30-0.1808 – 6.6559
moe2D_logP.o.w.numeric2880-3.484 – 2.5033
moe2D_logSnumeric2480-2.8951 – 2.8971
moe2D_mrnumeric2540-3.1774 – 2.5373
moe2D_opr_brigidnumeric100-2.1568 – 3.4439
moe2D_opr_leadlikenumeric20-5.0401 – 0.1979
moe2D_opr_nringnumeric40-1.9671 – 3.0604
moe2D_opr_nrotnumeric110-2.1551 – 3.2531
moe2D_opr_violationnumeric40-0.4646 – 5.1813
moe2D_petitjeannumeric80-2.4916 – 0.8801
moe2D_petitjeanSCnumeric80-2.3402 – 0.8864
moe2D_radiusnumeric80-3.305 – 3.2414
moe2D_ringsnumeric40-1.9671 – 3.0604
moe2D_vdw_areanumeric2280-2.8511 – 2.8921
moe2D_vdw_volnumeric2250-3.0598 – 2.5757
moe2D_vsa_accnumeric280-1.7891 – 4.8133
moe2D_vsa_basenumeric20-0.0711 – 14.0358
moe2D_vsa_donnumeric60-2.5262 – 6.2739
moe2D_vsa_hydnumeric2050-2.9861 – 2.393
moe2D_vsa_othernumeric230-0.8854 – 5.0064
moe2D_vsa_polnumeric420-0.8972 – 5.3502
moe2D_weinerPathnumeric1990-1.8926 – 5.2756
moe2D_weinerPolnumeric370-2.6104 – 2.9149
moe2D_zagrebnumeric450-2.8575 – 3.385
Version history
VersionFormatConfidence
7.0-1rdaexact
6.0-94rdaexact
6.0-93rdaexact
6.0-92rdaexact
6.0-91rdaexact
6.0-90rdaexact
6.0-89rdaexact
6.0-88rdaexact
6.0-86rdaexact
6.0-85rdaexact
6.0-84rdaexact
6.0-83rdaexact
6.0-82rdaexact
6.0-81rdaexact
6.0-80rdaexact
6.0-79rdaexact
6.0-78rdaexact
6.0-77rdaexact
6.0-76rdaexact
6.0-73rdaexact
6.0-72rdaexact
6.0-71rdaexact
6.0-70rdaexact
6.0-68rdaexact
6.0-64rdaexact
6.0-62rdaexact
6.0-58rdaexact
6.0-57rdaexact
6.0-52rdaexact
6.0-47rdaexact
6.0-41rdaexact
6.0-37rdaexact
6.0-35rdaexact
6.0-34rdaexact
6.0-30rdaexact
6.0-29rdaexact
6.0-24rdaexact
6.0-22rdaexact
6.0-21rdaexact
5.17-7rdaexact
5.16-24rdaexact
5.16-04rdaexact
5.15-61rdaexact
5.15-052rdaexact
5.15-048rdaexact
5.15-045rdaexact
5.15-044rdaexact
5.15-023rdaexact
5.14-023rdaexact
5.13-037rdaexact
5.13-20rdaexact
5.12-04rdaexact
5.11-06rdaexact
5.10-13rdaexact
5.09-012rdaexact
5.09-006rdaexact
5.08-011rdaexact
5.07-024rdaexact
5.07-005rdaexact
5.07-001rdaexact
5.05.004rdaexact
5.04-007rdaexact
5.03-003rdaexact
5.02-011rdaexact
5.01-001rdaexact
4.99rdaexact
4.98rdaexact
4.92rdaexact
4.91rdaexact
4.90rdaexact
4.89rdaexact
4.88rdaexact
4.87rdaexact
4.85rdaexact
4.83rdaexact
4.78rdaexact
4.77rdaexact
4.76rdaexact
4.75rdaexact
4.73rdaexact
4.72rdaexact
4.70rdaexact
4.69rdaexact
4.68rdaexact
4.67rdaexact
4.65rdaexact
4.64rdaexact
4.63rdaexact
4.62rdaexact
4.61rdaexact
4.60rdaexact
4.59rdaexact
4.58rdaexact
4.57rdaexact
4.54rdaexact
4.53rdaexact
4.51rdaexact
4.49rdaexact
4.48rdaexact
4.47rdaexact
4.45rdaexact
4.44rdaexact
4.43rdaexact
4.42rdaexact
4.41rdaexact
4.39rdaexact
4.37rdaexact
4.34rdaexact
3.0.3rdaexact
3.0.2rdaexact
2.15.3rdaexact
2.15.2rdaexact
2.15.0rdaexact
2.14.2rdaexact
2.14.1rdaexact
2.14.0rdaexact
2.13.2rdaexact
2.13.1rdaexact
2.13.0rdaexact
2.12.2rdaexact
2.12.1rdaexact
2.12.0rdaexact
2.11.1rdaexact
2.11.0rdaexact