SchrÃ¶dinger extension for KNIME Workbench version 126.96.36.199008121324 by SchrÃ¶dinger
This script joins molecules together based on how well C-H bonds are aligned. The input can be structures in which the molecules are in the same frame of reference, for example from a fragment docking calculation. Also, input can come from the script fragment_molecule.py that breaks molecules into fragments. In that case, the input to fragment_molecule.py should either be docked ligands or ligands from crystal structures in which the proteins have been superimposed. The joined molecules are ranked by the join_score, which combines the bond deviation, angle deviation, and the GlideScore of the fragments, if present.
To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:
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