Fix manually atom_map to correct stereochemistry

samplchallenges · Oct 14, 2017 · 597fc82 · 597fc82
1 parent a43d96d
commit 597fc82
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/host_guest/SAMPLing/atom_map.json b/host_guest/SAMPLing/atom_map.json
@@ -1 +1 @@
-{"complex": {"unique_atoms_G3": [184, 185, 187, 192, 193, 194, 195, 196], "unique_atoms_G6": [185, 186, 189, 192, 193, 194, 195, 196, 197, 202], "atom_map_G3_to_G6": {"197": 198, "198": 199, "199": 201, "200": 200, "186": 184, "188": 187, "189": 188, "190": 191, "191": 190}}, "solvent": {"unique_atoms_G3": [0, 1, 3, 8, 9, 10, 11, 12], "unique_atoms_G6": [1, 2, 5, 8, 9, 10, 11, 12, 13, 18], "atom_map_G3_to_G6": {"16": 16, "2": 0, "4": 3, "5": 4, "6": 7, "7": 6, "13": 14, "14": 15, "15": 17}}}
+{"complex": {"unique_atoms_G3": [184, 185, 187, 192, 193, 194, 195, 196], "unique_atoms_G6": [185, 186, 189, 192, 193, 194, 195, 196, 197, 202], "atom_map_G3_to_G6": {"186": 184, "188": 187, "189": 188, "190": 190, "191": 191, "197": 199, "198": 198, "199": 200, "200": 201}}, "solvent": {"unique_atoms_G3": [0, 1, 3, 8, 9, 10, 11, 12], "unique_atoms_G6": [1, 2, 5, 8, 9, 10, 11, 12, 13, 18], "atom_map_G3_to_G6": {"2": 0, "4": 3, "5": 4, "6": 6, "7": 7, "13": 15, "14": 14, "15": 16, "16": 17}}}