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Calculating AM1 WBOs can fail for several reasons. Some are:
Missing BCC parameters
Missing stereochemistry
Total charge does not equal formal charge.
The current workaround is just to continue growing the fragment until the failures stop.
Tagging all the right functional groups to avoid creating fragments with weird chemistry so this doesn't happen is probably the best solution. It might also be good to handle each kind of failure appropriately.
The text was updated successfully, but these errors were encountered:
Calculating AM1 WBOs can fail for several reasons. Some are:
The current workaround is just to continue growing the fragment until the failures stop.
Tagging all the right functional groups to avoid creating fragments with weird chemistry so this doesn't happen is probably the best solution. It might also be good to handle each kind of failure appropriately.
The text was updated successfully, but these errors were encountered: