odor: odor

In Dahaniel/DoOR.data: Integrating Heterogeneous Odorant Response Data into a Common Response Model: A DoOR to the Complete Olfactome

Description

A data.frame containig information like chemical identifiers and some chemical descriptors for all odorants in DoOR.

Format

'data.frame': 693 obs. of 22 variables: $ Class : Factor w/ 17 levels "acid","acids",..: NA 13 5 5 5 5 5 5 5 5 ... $ Name : Factor w/ 690 levels "11-cis vaccenyl acetate",..: 634 675 240 613 283 239 363 436 458 341 ... $ InChIKey: Factor w/ 693 levels "ACCRBMDJCPPJDX-UHFFFAOYSA-N",..: 482 612 549 252 548 418 196 577 41 462 ... $ CID : Factor w/ 687 levels "1001","10050",..: 686 680 139 15 220 189 483 610 564 468 ... $ CAS : Factor w/ 677 levels "1001-45-2","10032-13-0",..: 676 591 212 100 379 586 231 114 62 200 ... $ InChI : Factor w/ 693 levels "1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3",..: 692 687 690 331 382 689 294 526 380 292 ... $ SMILES : Factor w/ 693 levels "[C@]123[C@H](C(C)(C)[C@H](C1)C(CC2)=C)CC[C@H]3C",..: 692 674 688 440 439 672 543 340 370 611 ... $ Code : Factor w/ 168 levels "","2EBM","2EPM",..: 163 1 1 1 1 1 1 1 1 1 ... $ Formula : Factor w/ 328 levels "","C10H10O2",..: NA 323 327 155 176 326 130 245 174 129 ... $ MW : num NA 18 35 88.2 102.2 ... $ BP : num NA 100 NA 158 178 -33 170 154 95 7 ... $ MP : num NA 0 NA 25 14 -78 10 -18 -60 -93 ... $ HLC : num NA NA NA 1.82e-09 NA NA 3.25e-08 4.15e-05 NA 1.77e-05 ... $ EG : num NA -242 NA NA NA ... $ EC : num NA -286 NA NA NA ... $ HBD : int NA 1 2 2 2 1 2 1 1 1 ... $ HBA : int NA 1 1 2 2 1 2 1 1 1 ... $ RotB : int NA 0 0 3 4 0 1 5 2 0 ... $ TPSA : num NA 1 2 52 52 1 46.3 26 26 12 ... $ Volume : num NA 20.1 NA 98.6 116.5 ... $ VP.25 : num NA 23.54 NA NA 4.12 ... $ pKa.25 : num NA NA NA NA 10.8 ...

Dahaniel/DoOR.data documentation built on Feb. 14, 2022, 4:51 p.m.