Adding new bonds in db of MET

uibcdf · Feb 24, 2025 · 664fed2 · 664fed2
1 parent 3841318
commit 664fed2
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Showing 16 changed files with 70 additions and 118 deletions.
diff --git a/molsysmt/data/databases/amino_acids/A.pkl.gz b/molsysmt/data/databases/amino_acids/A.pkl.gz
diff --git a/molsysmt/data/databases/amino_acids/C.pkl.gz b/molsysmt/data/databases/amino_acids/C.pkl.gz
diff --git a/molsysmt/data/databases/amino_acids/D.pkl.gz b/molsysmt/data/databases/amino_acids/D.pkl.gz
diff --git a/molsysmt/data/databases/amino_acids/G.pkl.gz b/molsysmt/data/databases/amino_acids/G.pkl.gz
diff --git a/molsysmt/data/databases/amino_acids/H.pkl.gz b/molsysmt/data/databases/amino_acids/H.pkl.gz
diff --git a/molsysmt/data/databases/amino_acids/I.pkl.gz b/molsysmt/data/databases/amino_acids/I.pkl.gz
diff --git a/molsysmt/data/databases/amino_acids/L.pkl.gz b/molsysmt/data/databases/amino_acids/L.pkl.gz
diff --git a/molsysmt/data/databases/amino_acids/M.pkl.gz b/molsysmt/data/databases/amino_acids/M.pkl.gz
diff --git a/molsysmt/data/databases/amino_acids/N.pkl.gz b/molsysmt/data/databases/amino_acids/N.pkl.gz
diff --git a/molsysmt/data/databases/amino_acids/O.pkl.gz b/molsysmt/data/databases/amino_acids/O.pkl.gz
diff --git a/molsysmt/data/databases/amino_acids/P.pkl.gz b/molsysmt/data/databases/amino_acids/P.pkl.gz
diff --git a/molsysmt/data/databases/amino_acids/S.pkl.gz b/molsysmt/data/databases/amino_acids/S.pkl.gz
diff --git a/molsysmt/data/databases/amino_acids/T.pkl.gz b/molsysmt/data/databases/amino_acids/T.pkl.gz
diff --git a/molsysmt/data/databases/amino_acids/V.pkl.gz b/molsysmt/data/databases/amino_acids/V.pkl.gz
diff --git a/molsysmt/data/databases/amino_acids/extra.json b/molsysmt/data/databases/amino_acids/extra.json
@@ -410,6 +410,50 @@
    	  ["CE", "HE2"],
    	  ["CE", "HE3"]
         ]
+      },
+      {
+        "atoms": [
+		"N",
+    		"CA",
+    		"C",
+    		"O",
+    		"CB",
+    		"CG",
+    		"SD",
+    		"CE",
+    		"H",
+    		"H2",
+    		"H3",
+    		"HA",
+    		"HB2",
+    		"HB3",
+    		"HG2",
+    		"HG3",
+    		"HE1",
+    		"HE2",
+    		"HE3"
+	],
+   	"bonds": [
+	  ["N", "CA"],
+   	  ["N", "H"],
+   	  ["N", "H2"],
+   	  ["N", "H3"],
+   	  ["CA", "C"],
+   	  ["CA", "CB"],
+   	  ["CA", "HA"],
+   	  ["C", "O"],
+   	  ["C", "OXT"],
+   	  ["CB", "CG"],
+   	  ["CB", "HB2"],
+   	  ["CB", "HB3"],
+   	  ["CG", "SD"],
+   	  ["CG", "HG2"],
+   	  ["CG", "HG3"],
+   	  ["SD", "CE"],
+   	  ["CE", "HE1"],
+   	  ["CE", "HE2"],
+   	  ["CE", "HE3"]
+        ]
       }
     ]
   }

diff --git a/sandbox/Test.ipynb b/sandbox/Test.ipynb