bbbDescr
Bundled with caret · exported, loads via data()
Class
data.frame
Dimensions
208 × 134
Missing
0
Format
rda
Fingerprint
6d4aeb78
Columns
| Column | Type | Distinct | Missing | Range or levels |
|---|---|---|---|---|
| tpsa | numeric | 128 | 0 | 3.24 – 166.75 |
| nbasic | integer | 2 | 0 | 0 – 1 |
| negative | integer | 2 | 0 | 0 – 1 |
| vsa_hyd | numeric | 194 | 0 | 65.4425 – 492.9997 |
| a_aro | integer | 12 | 0 | 0 – 21 |
| weight | numeric | 191 | 0 | 129.207 – 671.863 |
| peoe_vsa.0 | numeric | 164 | 0 | 0 – 149.2843 |
| peoe_vsa.1 | numeric | 155 | 0 | 0 – 162.3629 |
| peoe_vsa.2 | numeric | 66 | 0 | 0 – 120.0509 |
| peoe_vsa.3 | numeric | 38 | 0 | 0 – 94.2445 |
| peoe_vsa.4 | numeric | 16 | 0 | 0 – 44.7884 |
| peoe_vsa.5 | numeric | 11 | 0 | 0 – 29.417 |
| peoe_vsa.6 | numeric | 21 | 0 | 0 – 68.3011 |
| peoe_vsa.0.1 | numeric | 92 | 0 | 0 – 143.6215 |
| peoe_vsa.1.1 | numeric | 66 | 0 | 0 – 227.8117 |
| peoe_vsa.2.1 | numeric | 12 | 0 | 0 – 44.6025 |
| peoe_vsa.3.1 | numeric | 15 | 0 | 0 – 35.8628 |
| peoe_vsa.4.1 | numeric | 19 | 0 | 0 – 35.1824 |
| peoe_vsa.5.1 | numeric | 20 | 0 | 0 – 54.2677 |
| peoe_vsa.6.1 | numeric | 37 | 0 | 0 – 49.0758 |
| a_acc | integer | 7 | 0 | 0 – 6 |
| a_acid | integer | 3 | 0 | 0 – 3 |
| a_base | integer | 6 | 0 | 0 – 6 |
| vsa_acc | numeric | 42 | 0 | 0 – 63.5686 |
| vsa_acid | numeric | 3 | 0 | 0 – 40.7008 |
| vsa_base | numeric | 7 | 0 | 0 – 58.2153 |
| vsa_don | numeric | 11 | 0 | 0 – 58.91 |
| vsa_other | numeric | 81 | 0 | 0 – 70.4502 |
| vsa_pol | numeric | 4 | 0 | 0 – 27.1338 |
| slogp_vsa0 | numeric | 57 | 0 | 0 – 117.3762 |
| slogp_vsa1 | numeric | 74 | 0 | 0 – 70.4502 |
| slogp_vsa2 | numeric | 41 | 0 | 0 – 90.0012 |
| slogp_vsa3 | numeric | 30 | 0 | 0 – 154.9767 |
| slogp_vsa4 | numeric | 45 | 0 | 0 – 56.4235 |
| slogp_vsa5 | numeric | 54 | 0 | 0 – 110.5268 |
| slogp_vsa6 | numeric | 11 | 0 | 0 – 12.3222 |
| slogp_vsa7 | numeric | 61 | 0 | 0 – 247.0046 |
| slogp_vsa8 | numeric | 21 | 0 | 0 – 150.9473 |
| slogp_vsa9 | numeric | 114 | 0 | 0 – 179.4059 |
| smr_vsa0 | numeric | 42 | 0 | 0 – 109.2289 |
| smr_vsa1 | numeric | 70 | 0 | 0 – 132.8218 |
| smr_vsa2 | numeric | 46 | 0 | 0 – 86.9565 |
| smr_vsa3 | numeric | 95 | 0 | 0 – 43.1615 |
| smr_vsa4 | numeric | 38 | 0 | 0 – 78.1185 |
| smr_vsa5 | numeric | 112 | 0 | 16.7855 – 326.1539 |
| smr_vsa6 | numeric | 73 | 0 | 0 – 154.9767 |
| smr_vsa7 | numeric | 75 | 0 | 0 – 171.6455 |
| tpsa.1 | numeric | 133 | 0 | 4.44 – 167.95 |
| logp.o.w. | numeric | 200 | 0 | -2.075 – 7.653 |
| frac.anion7. | numeric | 12 | 0 | 0 – 0.999 |
| frac.cation7. | numeric | 65 | 0 | 0 – 0.999 |
| andrewbind | numeric | 127 | 0 | -3.7 – 35.5 |
| rotatablebonds | integer | 14 | 0 | 0 – 14 |
| mlogp | numeric | 194 | 0 | -0.6995 – 5.2125 |
| clogp | numeric | 205 | 0 | -2.7149 – 7.3968 |
| mw | numeric | 190 | 0 | 128.1969 – 670.8594 |
| nocount | integer | 10 | 0 | 1 – 11 |
| hbdnr | integer | 7 | 0 | 0 – 6 |
| rule.of.5violations | integer | 4 | 0 | 0 – 3 |
| alert | integer | 2 | 0 | 0 – 1 |
| prx | integer | 11 | 0 | 0 – 12 |
| ub | numeric | 13 | 0 | 0 – 7.3 |
| pol | integer | 5 | 0 | 0 – 4 |
| inthb | integer | 2 | 0 | 0 – 1 |
| adistm | numeric | 172 | 0 | 0 – 7231.5479 |
| adistd | numeric | 171 | 0 | 0 – 245.0852 |
| polar_area | numeric | 204 | 0 | 3.5767 – 281.7921 |
| nonpolar_area | numeric | 206 | 0 | 179.6827 – 870.165 |
| psa_npsa | numeric | 200 | 0 | 0.0056 – 1.173 |
| tcsa | numeric | 88 | 0 | 0.0072 – 0.0218 |
| tcpa | numeric | 189 | 0 | 0.0278 – 1.8284 |
| tcnp | numeric | 120 | 0 | 0.0082 – 0.0433 |
| ovality | numeric | 198 | 0 | 1.0739 – 1.3598 |
| surface_area | numeric | 206 | 0 | 321.0145 – 1041.2606 |
| volume | numeric | 206 | 0 | 481.0554 – 1992.4088 |
| most_negative_charge | numeric | 194 | 0 | -1.4191 – -0.3203 |
| most_positive_charge | numeric | 194 | 0 | 0.1391 – 1.4963 |
| sum_absolute_charge | numeric | 206 | 0 | 3.0633 – 20.3003 |
| dipole_moment | numeric | 205 | 0 | 0.4893 – 9.9364 |
| homo | numeric | 206 | 0 | -11.3473 – -7.3255 |
| lumo | numeric | 206 | 0 | -1.455 – 3.4038 |
| hardness | numeric | 206 | 0 | 3.3626 – 6.5355 |
| ppsa1 | numeric | 206 | 0 | 168.5474 – 739.4554 |
| ppsa2 | numeric | 206 | 0 | 288.973 – 7496.0381 |
| ppsa3 | numeric | 206 | 0 | 29.1341 – 106.3263 |
| pnsa1 | numeric | 206 | 0 | 51.0554 – 326.1868 |
| pnsa2 | numeric | 206 | 0 | -3072.9358 – -99.3477 |
| pnsa3 | numeric | 206 | 0 | -113.8041 – -10.4876 |
| fpsa1 | numeric | 198 | 0 | 0.3946 – 0.8724 |
| fpsa2 | numeric | 206 | 0 | 0.8717 – 7.199 |
| fpsa3 | numeric | 166 | 0 | 0.057 – 0.1851 |
| fnsa1 | numeric | 198 | 0 | 0.1276 – 0.6054 |
| fnsa2 | numeric | 205 | 0 | -2.9512 – -0.2482 |
| fnsa3 | numeric | 190 | 0 | -0.2119 – -0.0262 |
| wpsa1 | numeric | 206 | 0 | 54.1061 – 768.9851 |
| wpsa2 | numeric | 206 | 0 | 95.3229 – 7805.3296 |
| wpsa3 | numeric | 206 | 0 | 11.5717 – 110.7134 |
| wnsa1 | numeric | 206 | 0 | 20.4321 – 315.2387 |
| wnsa2 | numeric | 206 | 0 | -3199.7271 – -39.7584 |
| wnsa3 | numeric | 206 | 0 | -92.4893 – -4.1971 |
| dpsa1 | numeric | 206 | 0 | -100.1195 – 485.2693 |
| dpsa2 | numeric | 206 | 0 | 505.2433 – 10568.9736 |
| dpsa3 | numeric | 206 | 0 | 41.458 – 212.1272 |
| rpcg | numeric | 194 | 0 | 0.0405 – 0.2839 |
| rncg | numeric | 195 | 0 | 0.1005 – 0.5338 |
| wpcs | numeric | 192 | 0 | 0 – 5.8819 |
| wncs | numeric | 186 | 0 | 0 – 14.0496 |
| sadh1 | numeric | 146 | 0 | 0 – 134.7394 |
| sadh2 | numeric | 146 | 0 | 0 – 30.8088 |
| sadh3 | numeric | 155 | 0 | 0 – 0.2892 |
| chdh1 | numeric | 152 | 0 | 0 – 2.6433 |
| chdh2 | numeric | 148 | 0 | 0 – 0.4822 |
| chdh3 | numeric | 32 | 0 | 0 – 0.0056 |
| scdh1 | numeric | 160 | 0 | 0 – 58.8058 |
| scdh2 | numeric | 160 | 0 | 0 – 12.6684 |
| scdh3 | numeric | 135 | 0 | 0 – 0.1262 |
| saaa1 | numeric | 205 | 0 | 2.7155 – 203.1021 |
| saaa2 | numeric | 204 | 0 | 1.5203 – 43.4292 |
| saaa3 | numeric | 194 | 0 | 0.0043 – 0.4133 |
| chaa1 | numeric | 205 | 0 | -2.9676 – -0.3993 |
| chaa2 | numeric | 196 | 0 | -0.8156 – -0.1083 |
| chaa3 | numeric | 38 | 0 | -0.0052 – -0.0006 |
| scaa1 | numeric | 206 | 0 | -77.5466 – -1.1888 |
| scaa2 | numeric | 206 | 0 | -21.4632 – -0.4237 |
| scaa3 | numeric | 180 | 0 | -0.1578 – -0.0017 |
| ctdh | integer | 7 | 0 | 0 – 6 |
| ctaa | integer | 7 | 0 | 1 – 7 |
| mchg | numeric | 155 | 0 | 0 – 1.6196 |
| achg | numeric | 158 | 0 | 0 – 1.6189 |
| rdta | numeric | 19 | 0 | 0 – 3 |
| n_sp2 | numeric | 99 | 0 | 0 – 105.2087 |
| n_sp3 | numeric | 178 | 0 | 0 – 61.9793 |
| o_sp2 | numeric | 101 | 0 | 0 – 151.8199 |
| o_sp3 | numeric | 99 | 0 | 0 – 78.612 |
Version history
| Version | Format | Confidence |
|---|---|---|
| 7.0-1 | rda | exact |
| 6.0-94 | rda | exact |
| 6.0-93 | rda | exact |
| 6.0-92 | rda | exact |
| 6.0-91 | rda | exact |
| 6.0-90 | rda | exact |
| 6.0-89 | rda | exact |
| 6.0-88 | rda | exact |
| 6.0-86 | rda | exact |
| 6.0-85 | rda | exact |
| 6.0-84 | rda | exact |
| 6.0-83 | rda | exact |
| 6.0-82 | rda | exact |
| 6.0-81 | rda | exact |
| 6.0-80 | rda | exact |
| 6.0-79 | rda | exact |
| 6.0-78 | rda | exact |
| 6.0-77 | rda | exact |
| 6.0-76 | rda | exact |
| 6.0-73 | rda | exact |
| 6.0-72 | rda | exact |
| 6.0-71 | rda | exact |
| 6.0-70 | rda | exact |
| 6.0-68 | rda | exact |
| 6.0-64 | rda | exact |
| 6.0-62 | rda | exact |
| 6.0-58 | rda | exact |
| 6.0-57 | rda | exact |
| 6.0-52 | rda | exact |
| 6.0-47 | rda | exact |
| 6.0-41 | rda | exact |
| 6.0-37 | rda | exact |
| 6.0-35 | rda | exact |
| 6.0-34 | rda | exact |
| 6.0-30 | rda | exact |
| 6.0-29 | rda | exact |
| 6.0-24 | rda | exact |
| 6.0-22 | rda | exact |
| 6.0-21 | rda | exact |
| 5.17-7 | rda | exact |
| 5.16-24 | rda | exact |
| 5.16-04 | rda | exact |
| 5.15-61 | rda | exact |
| 5.15-052 | rda | exact |
| 5.15-048 | rda | exact |
| 5.15-045 | rda | exact |
| 5.15-044 | rda | exact |
| 5.15-023 | rda | exact |
| 5.14-023 | rda | exact |
| 5.13-037 | rda | exact |
| 5.13-20 | rda | exact |
| 5.12-04 | rda | exact |
| 5.11-06 | rda | exact |
| 5.10-13 | rda | exact |
| 5.09-012 | rda | exact |
| 5.09-006 | rda | exact |
| 5.08-011 | rda | exact |
| 5.07-024 | rda | exact |
| 5.07-005 | rda | exact |
| 5.07-001 | rda | exact |
| 5.05.004 | rda | exact |
| 5.04-007 | rda | exact |
| 5.03-003 | rda | exact |
| 5.02-011 | rda | exact |
| 5.01-001 | rda | exact |
| 4.99 | rda | exact |
| 4.98 | rda | exact |
| 4.92 | rda | exact |
| 4.91 | rda | exact |
| 4.90 | rda | exact |
| 4.89 | rda | exact |
| 4.88 | rda | exact |
| 4.87 | rda | exact |
| 4.85 | rda | exact |
| 4.83 | rda | exact |
| 4.78 | rda | exact |
| 4.77 | rda | exact |
| 4.76 | rda | exact |
| 4.75 | rda | exact |
| 4.73 | rda | exact |
| 4.72 | rda | exact |
| 4.70 | rda | exact |
| 4.69 | rda | exact |
| 4.68 | rda | exact |
| 4.67 | rda | exact |
| 4.65 | rda | exact |
| 4.64 | rda | exact |
| 4.63 | rda | exact |
| 4.62 | rda | exact |
| 4.61 | rda | exact |
| 4.60 | rda | exact |
| 4.59 | rda | exact |
| 4.58 | rda | exact |
| 4.57 | rda | exact |
| 4.54 | rda | exact |
| 4.53 | rda | exact |
| 4.51 | rda | exact |
| 4.49 | rda | exact |
| 4.48 | rda | exact |
| 4.47 | rda | exact |
| 4.45 | rda | exact |
| 4.44 | rda | exact |
| 4.43 | rda | exact |
| 4.42 | rda | exact |
| 4.41 | rda | exact |
| 4.39 | rda | exact |
| 4.37 | rda | exact |
| 4.36 | rda | exact |
| 4.34 | rda | exact |
| 4.33 | rda | exact |
| 4.31 | rda | exact |
| 4.30 | rda | exact |
| 4.27 | rda | exact |
| 4.26 | rda | exact |
| 4.25 | rda | exact |
| 4.24 | rda | exact |
| 4.23 | rda | exact |
| 4.20 | rda | exact |
| 4.19 | rda | exact |
| 4.18 | rda | exact |
| 4.17 | rda | exact |
| 4.16 | rda | exact |
| 4.15 | rda | exact |
| 4.12 | rda | exact |
| 4.11 | rda | exact |
| 4.10 | rda | exact |
| 4.08 | rda | exact |
| 4.06 | rda | exact |
| 4.05 | rda | exact |
| 3.51 | rda | exact |
| 3.45 | rda | exact |
| 3.37 | rda | exact |
| 3.32 | rda | exact |
| 3.25 | rda | exact |
| 3.21 | rda | exact |
| 3.16 | rda | exact |
| 3.13 | rda | exact |
| 3.12 | rda | exact |
| 3.08 | rda | exact |
| 3.0.3 | rda | exact |
| 3.0.2 | rda | exact |
| 2.29 | rda | exact |
| 2.27 | rda | exact |
| 2.15.3 | rda | exact |
| 2.15.2 | rda | exact |
| 2.15.0 | rda | exact |
| 2.14.2 | rda | exact |
| 2.14.1 | rda | exact |
| 2.14.0 | rda | exact |
| 2.13.2 | rda | exact |
| 2.13.1 | rda | exact |
| 2.13.0 | rda | exact |
| 2.12.2 | rda | exact |
| 2.12.1 | rda | exact |
| 2.12.0 | rda | exact |
| 2.11.1 | rda | exact |
| 2.11.0 | rda | exact |
| 2.10.1 | rda | exact |
| 2.10.0 | rda | exact |
| 2.9.2 | rda | exact |
| 2.9.1 | rda | exact |
| 2.9.0 | rda | exact |
| 2.8.1 | rda | exact |
| 2.8.0 | rda | exact |
| 2.7.2 | rda | exact |
| 2.7.1 | rda | exact |
| 2.7.0 | rda | exact |
| 2.6.1 | rda | exact |