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Use TFD metric for conformer matching #10

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vtlim opened this issue May 8, 2020 · 0 comments
Open

Use TFD metric for conformer matching #10

vtlim opened this issue May 8, 2020 · 0 comments
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enhancement New feature or request

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@vtlim
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vtlim commented May 8, 2020

Currently match_minima.py uses an RMSD cutoff. Allow option to use TFD cutoff to determine whether two conformers are considered a match.
@vtlim vtlim added the enhancement New feature or request label Nov 6, 2020
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