#512 MMFF Validation skipped for CUDPAS, VUWXUG

[Tushar Jain]

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;

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Is there a reason that these molecules are skipped during Validation?

-Tushar.

[Nobody/Anonymous]

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.