Description Usage Arguments Value See Also Examples
View source: R/oxy-db_search.R
Takes a SMILES structure and finds m/z values for all adducts and isotopes matching that structure.
1 |
structure |
SMILES structure string |
ext.dbname |
Name of extended database (without .db), Default: 'extended' |
outfolder |
Which folder are your databases in? |
Data table with m/z values, additionally molecular formula, charge, adduct, isotope
1 2 3 4 5 6 7 8 9 | ## Not run: myFolder = tempdir()
## Not run: buildBaseDB(outfolder = myFolder, "lmdb", test = TRUE)
## Not run: file.remove(file.path(myFolder, "extended.db"))
## Not run: data(adducts)
## Not run: data(adduct_rules)
## Not run: buildExtDB(outfolder = myFolder, base.dbname = "lmdb",
silent=FALSE, adduct_table = adducts, adduct_rules = adduct_rules)
## End(Not run)
## Not run: searchRev("O=C(O)C(N)CC=1N=CN(C1)C", outfolder = myFolder)
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