From 5694ab788df7d333cf1d99faac749af360ba08c4 Mon Sep 17 00:00:00 2001 From: Ranke Johannes Date: Thu, 20 Jun 2024 15:32:48 +0200 Subject: Use first 27 chars from InChIKey if BCPC returns more --- DESCRIPTION | 4 ++-- R/chent.R | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/DESCRIPTION b/DESCRIPTION index 1895fb9..d933661 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -1,8 +1,8 @@ Package: chents Type: Package Title: Chemical Entities as R Objects -Version: 0.3.4 -Date: 2024-04-07 +Version: 0.3.5 +Date: 2024-06-20 Authors@R: c(person("Johannes", "Ranke", role = c("aut", "cre", "cph"), email = "johannes.ranke@jrwb.de")) Description: Utilities for dealing with chemical entities and associated diff --git a/R/chent.R b/R/chent.R index aee95f0..60c42c4 100644 --- a/R/chent.R +++ b/R/chent.R @@ -699,9 +699,9 @@ pai <- R6Class("pai", attr(self$iso, "source") <- "bcpc" attr(self$iso, "status") <- self$bcpc$status bcpc_ik = self$bcpc$inchikey - if (length(bcpc_ik) == 1 && nchar(bcpc_ik) == 27 && !is.na(bcpc_ik)) { + if (length(bcpc_ik) == 1 && !is.na(bcpc_ik)) { if (is.null(self$inchikey)) { - self$inchikey = self$bcpc$inchikey + self$inchikey = substr(self$bcpc$inchikey, 1, 27) attr(self$inchikey, "source") <- "bcpc" } else { if (bcpc_ik == self$inchikey) { -- cgit v1.2.1