test: add files needed for new test

afe3dd0d · Xavier Robin · dea9f248 · afe3dd0d · afe3dd0d · afe3dd0d
Verified Commit afe3dd0d authored 1 year ago by Xavier Robin
--- a/modules/mol/alg/tests/testfiles/T1118v1.pdb
+++ b/modules/mol/alg/tests/testfiles/T1118v1.pdb
--- a/modules/mol/alg/tests/testfiles/T1118v1LG035_1.pdb
+++ b/modules/mol/alg/tests/testfiles/T1118v1LG035_1.pdb
--- a/modules/mol/alg/tests/testfiles/T1118v1LG035_1_1_1.sdf
+++ b/modules/mol/alg/tests/testfiles/T1118v1LG035_1_1_1.sdf
+FE
+     RDKit          3D
+
+  1  0  0  0  0  0  0  0  0  0999 V2000
+  -35.5550    8.2920  -29.2570 Fe  0  0  0  0  0 15  0  0  0  0  0  0
+M  CHG  1   1   3
+M  END
\ No newline at end of file
--- a/modules/mol/alg/tests/testfiles/T1118v1_001.sdf
+++ b/modules/mol/alg/tests/testfiles/T1118v1_001.sdf
+C
+
+
+  1  0  0  0  0  0            999 V2000
+    9.6360  -32.3740    0.8850 Fe  0  0  0  0  0  0
+M  END
+$$$$