diff options
author | Johannes Ranke <jranke@uni-bremen.de> | 2024-08-05 19:03:21 +0200 |
---|---|---|
committer | Johannes Ranke <jranke@uni-bremen.de> | 2024-08-05 19:03:21 +0200 |
commit | 77189d666eb39d2660245c2f008175dc4560f647 (patch) | |
tree | fbd07f059b5da70c813526047f16464f7e4d745f /R | |
parent | 1b58327278038a1111a88c521e6992c15e0b17ea (diff) |
Diffstat (limited to 'R')
-rw-r--r-- | R/chent.R | 24 |
1 files changed, 15 insertions, 9 deletions
@@ -195,19 +195,25 @@ chent <- R6Class("chent", self$inchikey <- self$pubchem$InChIKey attr(self$inchikey, "source") <- "pubchem" } else { - if (length(self$inchikey) > 1) { - message("InChIKey ", self$inchikey, " retreived from ", - attr(self$inchikey, "source"), - " has length > 1, using PubChem InChIKey") + if (is.na(self$inchikey)) { + warning("Overwriting uninitialized InChIKey") self$inchikey <- self$pubchem$InChIKey attr(self$inchikey, "source") <- "pubchem" } else { - if (self$pubchem$InChIKey != self$inchikey) { - message("InChiKey ", self$pubchem$InChIKey, " from PubChem record does not match\n", - "InChiKey ", self$inchikey, " retreived from ", - attr(self$inchikey, "source")) + if (length(self$inchikey) > 1) { + message("InChIKey ", self$inchikey, " retreived from ", + attr(self$inchikey, "source"), + " has length > 1, using PubChem InChIKey") + self$inchikey <- self$pubchem$InChIKey + attr(self$inchikey, "source") <- "pubchem" } else { - attr(self$inchikey, "source") <- c(attr(self$inchikey, "source"), "pubchem") + if (self$pubchem$InChIKey != self$inchikey) { + message("InChiKey ", self$pubchem$InChIKey, " from PubChem record does not match\n", + "InChiKey ", self$inchikey, " retreived from ", + attr(self$inchikey, "source")) + } else { + attr(self$inchikey, "source") <- c(attr(self$inchikey, "source"), "pubchem") + } } } } |