Mercurial > repos > bgruening > chembl_structure_pipeline

diff test-data/parent_molblock.mol @ 0:2f59c6239f25 draft default tip

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"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
author bgruening
date Sat, 10 Oct 2020 09:43:40 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/parent_molblock.mol	Sat Oct 10 09:43:40 2020 +0000
@@ -0,0 +1,12 @@
+
+     RDKit          2D
+
+  4  3  0  0  0  0  0  0  0  0999 V2000
+   -2.5038    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.5038    1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.2182   -0.0065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.7893   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0
+  1  3  1  0
+  1  4  1  0
+M  END