Apparent error was actually a wrong bond order to do with
bonds being labeled as ar in mol2 files, leading to
misinterpreted total bonds. Fix was to explicitly
label bonds as single or double in the mol2 file.
Note: In the maestro files produced by epik, the
correct bond order was observed.
Apparent error was actually a wrong bond order to do with bonds being labeled as
arin mol2 files, leading to misinterpreted total bonds. Fix was to explicitly label bonds as single or double in the mol2 file.Note: In the maestro files produced by epik, the correct bond order was observed.