volcalc comes bundled with some example .mol files in its inst/extdata
directory. This function provides easy access to them.
Details
File names are the KEGG identifiers. Compound names are as follows:
C00031: D-Glucose
C00157: Phosphatidylcholine
C08491: (-)-Jasmonic acid
C16181: beta-2,3,4,5,6-Pentachlorocyclohexanol
C16286: Geosmin
C16521: Isoprene
Examples
#return paths to all example .mol files
mol_example()
#> [1] "/home/runner/work/_temp/Library/volcalc/extdata/C00031.mol"
#> [2] "/home/runner/work/_temp/Library/volcalc/extdata/C00157.mol"
#> [3] "/home/runner/work/_temp/Library/volcalc/extdata/C08491.mol"
#> [4] "/home/runner/work/_temp/Library/volcalc/extdata/C16181.mol"
#> [5] "/home/runner/work/_temp/Library/volcalc/extdata/C16286.mol"
#> [6] "/home/runner/work/_temp/Library/volcalc/extdata/C16521.mol"
#examine the contents of a file
readLines(mol_example()[1])
#> [1] "D-Glucose"
#> [2] ""
#> [3] ""
#> [4] "12 12 0 0 1 0 0 0 0 0999 V2000"
#> [5] " 24.2781 -16.5372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0"
#> [6] " 24.2781 -17.9377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0"
#> [7] " 25.4860 -15.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0"
#> [8] " 23.0643 -15.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0"
#> [9] " 25.4860 -18.6379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0"
#> [10] " 23.0643 -18.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0"
#> [11] " 26.7055 -16.5372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0"
#> [12] " 22.0023 -16.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0"
#> [13] " 26.7055 -17.9377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0"
#> [14] " 25.4860 -20.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0"
#> [15] " 27.9134 -15.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0"
#> [16] " 27.9134 -18.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0"
#> [17] " 1 2 1 0 0 0"
#> [18] " 1 3 1 0 0 0"
#> [19] " 1 4 1 1 0 0"
#> [20] " 2 5 1 0 0 0"
#> [21] " 2 6 1 6 0 0"
#> [22] " 3 7 1 0 0 0"
#> [23] " 4 8 1 0 0 0"
#> [24] " 5 9 1 0 0 0"
#> [25] " 5 10 1 1 0 0"
#> [26] " 7 11 1 4 0 0"
#> [27] " 9 12 1 6 0 0"
#> [28] " 7 9 1 0 0 0"
#> [29] "M END"
#> [30] ""
#> [31] ""