From 1b58327278038a1111a88c521e6992c15e0b17ea Mon Sep 17 00:00:00 2001
From: Ranke Johannes <johannes.ranke@agroscope.admin.ch>
Date: Mon, 5 Aug 2024 18:41:45 +0200
Subject: Set identifiers to NA if not initialized, add NEWS

---
 R/chent.R | 15 +++++++++++++++
 1 file changed, 15 insertions(+)

(limited to 'R')

diff --git a/R/chent.R b/R/chent.R
index 60c42c4..6f77582 100644
--- a/R/chent.R
+++ b/R/chent.R
@@ -138,6 +138,21 @@ chent <- R6Class("chent",
       if (chyaml) {
         self$get_chyaml()
       }
+
+      # Define main identifiers as NA if still not available
+      if (is.null(self$smiles)) {
+        self$smiles <- NA
+        attr(self$smiles, "source") <- "user"
+      }
+      if (is.null(self$inchikey)) {
+        self$inchikey<- NA
+        attr(self$inchikey, "source") <- "user"
+      }
+      if (is.null(self$mw)) {
+        self$mw<- NA
+        attr(self$mw, "source") <- "user"
+      }
+
       invisible(self)
     },
 
-- 
cgit v1.2.1