diff options
Diffstat (limited to 'R/chent.R')
| -rw-r--r-- | R/chent.R | 11 |
1 files changed, 8 insertions, 3 deletions
@@ -118,9 +118,14 @@ chent <- R6Class("chent", if (is.null(self$smiles)) { message("RDKit would need a SMILES code") } else { + available_smiles <- names(self$smiles) + smiles_preference <- c("user", "PubChem_Isomeric", "PubChem_Canonical") + smiles_preferred_i <- min(match(available_smiles, smiles_preference)) + smiles_preferred <- smiles_preference[smiles_preferred_i] + message("Trying to get chemical information from RDKit using ", - names(self$smiles)[1], " SMILES\n", - self$smiles[1]) + smiles_preferred, " SMILES\n", + self$smiles[smiles_preferred]) self$get_rdkit(template = template) self$mw <- self$rdkit$mw attr(self$mw, "source") <- "rdkit" @@ -196,7 +201,7 @@ chent <- R6Class("chent", #' Get chemical information from RDKit if available #' @param template Optional template specified as a SMILES code get_rdkit = function(template = NULL) { - if(!rdkit_available) { + if (!rdkit_available) { stop("RDKit is not available") } self$rdkit <- list() |