From c10a088583abc4114aaea4136313ddb4881a16dd Mon Sep 17 00:00:00 2001 From: Filipe Chichorro Date: Fri, 30 Aug 2024 12:13:24 +0100 Subject: [PATCH] adjustments to two tests (#18) The previous CIDs being matched in the test do not exist in the PubChem database. Consequently, when testing on the PubChem website directly instead of using the BrokenRecord files, the tests were failing. With this change tests do not fail anymore, as I replaced the erroneous CID with one that exists in PubChem. --- test/runtests.jl | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/test/runtests.jl b/test/runtests.jl index 1c945b9..ce5df45 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -46,11 +46,11 @@ BrokenRecord.configure!(; path="http_record") @test 27125 ∈ df.CID # check that estetrol has estriol as a substructure sleep(2.0 * get_recordings) df13 = CSV.File(playback(() -> query_substructure(;smarts="[r13]Br", output="CSV"), "smarts.bson")) |> DataFrame # brominated 13-atom ring structures - @test 153064026 ∈ df13.CID + @test 118303825 ∈ df13.CID # The recommended approach for substructure searches is `query_substructure_pug` sleep(5.0 * get_recordings) cids13 = playback(() -> query_substructure_pug(;smarts="[r13]Br", poll_interval=10*get_recordings), "smarts_pug.bson") # brominated 13-atom ring structures, via PUG interface - @test 153064026 ∈ cids13 + @test 118303825 ∈ cids13 # properties sleep(5.0 * get_recordings)