From 69ea2f661dbf9db1d3e49ea2fb6e70628d0e29ee Mon Sep 17 00:00:00 2001 From: Fredrik Wallner Date: Fri, 15 Mar 2024 08:17:23 +0100 Subject: [PATCH] Added test smile for ringtest and updated the corresponding test files --- test/files/attype.00.smi | 1 + test/files/formalchargeresults.txt | 1 + test/files/formularesults.txt | 1 + test/files/ringresults.txt | 3 + test/files/smartsresults.txt | 120 +++++++++++++++++++++++++++++ 5 files changed, 126 insertions(+) diff --git a/test/files/attype.00.smi b/test/files/attype.00.smi index ce74e6936..809647c8c 100644 --- a/test/files/attype.00.smi +++ b/test/files/attype.00.smi @@ -1,3 +1,4 @@ +C1[C@@H]2C[C@@H]3C[C@@H]1CC(C2)(C3)Nc1nc(N[C@]23C[C@@H]4C[C@@H](C3)C[C@H](C2)C4)nc(n1)N[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3 github_2641_2 O1C23C4=C(C=C12)C1=COC(=C4OC3)C1 github_2641 aryl Oc1ccccc1c2nnco2 BIONET_10A-002 aryl CC(=O)c1ccc(cc1)n2ccnc2 BIONET_10A-004 aryl diff --git a/test/files/formalchargeresults.txt b/test/files/formalchargeresults.txt index a68197625..2124850ff 100644 --- a/test/files/formalchargeresults.txt +++ b/test/files/formalchargeresults.txt @@ -1,3 +1,4 @@ +0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/test/files/formularesults.txt b/test/files/formularesults.txt index d4629032a..a6a82fac9 100644 --- a/test/files/formularesults.txt +++ b/test/files/formularesults.txt @@ -1,3 +1,4 @@ +C33H48N6 528.774 528.394 C11H6O3 186.164 186.032 C8H6N2O2 162.145 162.043 C11H10N2O 186.21 186.079 diff --git a/test/files/ringresults.txt b/test/files/ringresults.txt index 501dd545a..13577bfe6 100644 --- a/test/files/ringresults.txt +++ b/test/files/ringresults.txt @@ -1,3 +1,6 @@ + 0 1 2 3 4 5 6 7 8 9 10 11 14 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 36 37 38 39 40 41 42 43 44 45 46 47 +10 + 2 2 1 2 2 3 2 2 1 1 0 1 1 1 0 3 2 2 1 2 2 1 2 2 1 1 1 1 0 3 2 2 1 2 2 1 2 2 1 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 5 1 3 3 2 1 2 2 1 1 2 2 1 1 2 diff --git a/test/files/smartsresults.txt b/test/files/smartsresults.txt index b27e42b33..fbce9d97e 100644 --- a/test/files/smartsresults.txt +++ b/test/files/smartsresults.txt @@ -1,4 +1,124 @@ 120 patterns + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 + 12 13 14 26 27 28 + 1 2 3 4 5 6 7 8 9 10 11 15 16 17 18 19 20 21 22 23 24 25 29 30 31 32 33 34 35 36 37 38 39 + + + 1 3 5 7 9 10 11 13 15 17 19 21 22 24 25 26 28 29 31 33 35 36 38 39 + 2 4 6 12 14 18 20 23 27 32 34 37 + 8 16 30 + 8 12 13 14 16 26 27 28 30 + 2 4 6 11 15 18 20 23 29 32 34 37 + 1 3 5 7 9 10 17 19 21 22 24 25 31 33 35 36 38 39 + + 2 4 6 11 15 18 20 23 29 32 34 37 + 2 4 6 11 15 18 20 23 29 32 34 37 + 1 3 5 7 9 10 17 19 21 22 24 25 31 33 35 36 38 39 + + 1 2 3 4 5 6 7 8 9 10 12 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 + 11 15 29 + 11 15 29 + 3 9 10 12 13 14 19 22 25 26 27 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