Mercurial > repos > bgruening > chembl

diff test-data/check.mol @ 6:a57de37f12c2 draft

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"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e"
author bgruening
date Wed, 07 Oct 2020 09:31:40 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/check.mol	Wed Oct 07 09:31:40 2020 +0000
@@ -0,0 +1,17 @@
+
+Mrv1810 07121910172D          
+
+  4  3  0  0  0  0            999 V2000
+   -2.5038    0.4060    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
+   -2.5038    1.2310    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
+   -3.2182   -0.0065    0.0000 N   0  3  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  0  0  0
+  1  3  1  0  0  0  0
+  1  4  1  4  0  0  0
+M  CHG  2   2  -1   3   1
+M  END
+> <MaxPenaltyScore>
+5
+> <IssueMessages>
+molecule has a bond with an illegal stereo flag; InChI: Proton(s) added/removed; InChI: Omitted undefined stereo
\ No newline at end of file