Merge pull request #1 from rdkit/master

update
rdkit · Oct 7, 2020 · c82e59b · c82e59b
2 parents ebbc789 + 2a6a8a4
commit c82e59b
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diff --git a/LightningTalks/Noel_OBoyle_PeptideMatchedPairs.pdf b/LightningTalks/Noel_OBoyle_PeptideMatchedPairs.pdf
diff --git a/LightningTalks/TKIMBER_RDKitUGM2020_lightningtalk.pdf b/LightningTalks/TKIMBER_RDKitUGM2020_lightningtalk.pdf
diff --git a/Notebooks/Landrum_WhatsNew.ipynb b/Notebooks/Landrum_WhatsNew.ipynb
diff --git a/Notebooks/data/aromatic_bridge_mols.sdf b/Notebooks/data/aromatic_bridge_mols.sdf
@@ -0,0 +1,172 @@
+
+  Mrv2007 05282015132D          
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 12 13 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C -4.5833 -5.21 0 0
+M  V30 2 C -5.917 -5.98 0 0
+M  V30 3 C -5.917 -7.52 0 0
+M  V30 4 N -4.5833 -8.29 0 0
+M  V30 5 N -3.2497 -7.52 0 0
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+M  V30 11 C -3.2497 -2.8999 0 0
+M  V30 12 C -3.2497 -1.3599 0 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 2 2 3
+M  V30 3 1 3 4
+M  V30 4 2 4 5
+M  V30 5 1 5 6
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+M  V30 7 1 1 7
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+M  V30 11 2 8 12
+M  V30 12 1 10 7
+M  V30 13 2 7 11
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+  Mrv2007 05282015142D          
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 14 16 0 0 0
+M  V30 BEGIN ATOM
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+M  V30 13 C -7.2507 -3.67 0 0
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+M  V30 BEGIN BOND
+M  V30 1 2 1 2
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+M  V30 16 1 1 7
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+  Mrv2007 05282015202D          
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 14 16 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C -4.5833 -5.21 0 0
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+M  V30 16 1 1 7
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+  Mrv2007 05282015272D          
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 16 19 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C -4.5833 -5.21 0 0
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+M  V30 15 C -1.916 -5.21 0 0
+M  V30 16 C -1.916 -3.6699 0 0
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+M  V30 BEGIN BOND
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+M  V30 17 1 11 16
+M  V30 18 1 7 1
+M  V30 19 1 6 15
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
diff --git a/Notebooks/data/aromatic_bridge_qs.sdf b/Notebooks/data/aromatic_bridge_qs.sdf
@@ -0,0 +1,80 @@
+
+  Mrv2007 05282015132D          
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 12 13 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C -4.5833 -5.21 0 0
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+M  V30 3 C -5.917 -7.52 0 0
+M  V30 4 N -4.5833 -8.29 0 0
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+M  V30 10 C -5.917 -2.8999 0 0
+M  V30 11 C -3.2497 -2.8999 0 0
+M  V30 12 C -3.2497 -1.3599 0 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
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+M  V30 2 2 2 3
+M  V30 3 1 3 4
+M  V30 4 2 4 5
+M  V30 5 1 5 6
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+M  V30 11 2 8 12
+M  V30 12 1 10 7
+M  V30 13 2 7 11
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+  Mrv2007 05282015202D          
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 14 16 0 0 0
+M  V30 BEGIN ATOM
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+M  V30 BEGIN BOND
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+M  V30 13 1 13 14
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+M  V30 15 1 14 2
+M  V30 16 1 1 7
+M  V30 END BOND
+M  V30 END CTAB
+M  END