Map undefined bond types to single when writing CIF files since they don't have an unknown bond type

stefdoerr · stefdoerr · commit ba2e8c6cba39 · 2024-10-11T16:19:28.000+03:00
diff --git a/moleculekit/writers.py b/moleculekit/writers.py
@@ -1027,6 +1027,7 @@ def CIFwrite(
         "4": "QUAD",
         "ar": "AROM",
         "am": "SING",
+        "un": "SING",  # Default to single for unknown bond type
     }
     xyz_map = {
         "Cartn_x": 0,

Original file line number	Diff line number	Diff line change
`@@ -1027,6 +1027,7 @@ def CIFwrite(`
`1027`	`1027`	`"4": "QUAD",`
`1028`	`1028`	`"ar": "AROM",`
`1029`	`1029`	`"am": "SING",`
	`1030`	`+ "un": "SING", # Default to single for unknown bond type`
`1030`	`1031`	`}`
`1031`	`1032`	`xyz_map = {`
`1032`	`1033`	`"Cartn_x": 0,`