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During the QCSubmit call today we talked about validating highlighted dihedrals for torsiondrives and found that it would good to check the dihedral is correctly identified by returning a mapping between each fragment and the parent.
The text was updated successfully, but these errors were encountered:
I found that the atom mapping of the fragmented molecule is rearranged with respect to the parent molecule. Could this be avoided? Or should this be documented? I just opened the issue #126 for this.
During the QCSubmit call today we talked about validating highlighted dihedrals for torsiondrives and found that it would good to check the dihedral is correctly identified by returning a mapping between each fragment and the parent.
The text was updated successfully, but these errors were encountered: