Schrödinger extension for KNIME Workbench version 220.127.116.11102141445 by Schrödinger
Screens one or more files or a Phase database against a shape
query. Each conformer of a given molecule is aligned to the query in various
ways, and a similarity is computed based on approximate hard sphere overlapping
volumes. The conformer and alignment yielding the highest shape similarity for
a given molecule is written to the alignments file <jobname>_align.maegz, with
the shape similarity property r_phase_Shape_Sim.
If GPU is selected in the python panel, then it runs shape screening on the GPU. In this case, it screens a shape data file against one or more shape queries.
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