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Return parent fragment mapping #59

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jthorton opened this issue May 15, 2020 · 2 comments · Fixed by #68
Closed

Return parent fragment mapping #59

jthorton opened this issue May 15, 2020 · 2 comments · Fixed by #68

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@jthorton
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jthorton commented May 15, 2020

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.

@SimonBoothroyd
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After #68 each fragment should contain a "atom_map" dictionary in the properties field which contains this map.

@SimonBoothroyd SimonBoothroyd linked a pull request Apr 13, 2021 that will close this issue
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@ldamore
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ldamore commented Oct 21, 2021

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.

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3 participants