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Flexible RMSD Calculation Node #1

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sroughley opened this issue Oct 7, 2020 · 0 comments
Open

Flexible RMSD Calculation Node #1

sroughley opened this issue Oct 7, 2020 · 0 comments
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enhancement New feature or request

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From a forum post at https://forum.knime.com/t/3d-rmsd-of-substructure-vs-larger-molecule/27130/11?u=s.roughley

It would be a nice idea to have a node which calculates RMSD either in-place or optimally aligned between pairs of structures. The reference structure could be entered in a MOL or PDB block as in the templated conformer generation node, or in a separate column. Performance improvements around checking if one of molecules is a substructure of the other before carrying out MCS would be a good idea, and offering some MCS options (or allow the user to specify an MCS SMARTS column or global input?)
@sroughley sroughley added the enhancement New feature or request label Oct 7, 2020
@sroughley sroughley self-assigned this Oct 7, 2020
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