Hi,
While looking at the output of OBForceFieldMMFF94::Validate(), I noticed that molecule VUWXUG's output was missing.
On further looking at the source code, I found that in file forcefieldmmff94.cpp, lines 3930:3931 are:
3930: if ((c == 98) || (c == 692)) // CUDPAS & VUWXUG
3931: continue;
Is there a reason that these molecules are skipped during Validation?
-Tushar.
The molecule VUWXUG contains a very common organic moeity, hydroxamic acid.
Current attempts to assign MMFF charges to molecules containing this group using OpenBabel causes a difference between the formal charge and sum of partial charges.