Copyright © 2020, Molsoft LLC Nov 14 2024
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Flexible chemical superposition onto one or several rigid templates using Atomic Property Fields(APF) The Atomic Property Fields (APF) superposition/alignment method is published here. In 2010, Giganti et al reported on the high accuracy of ICM APF screening compared to other ligand-based methods. Syntax:
icm _chemSuper templates.ob|sdf input.sdf|inx|molt output.ob|sdf [options] [effort=(1.)] Flexible chemical superposition of chemicals from the input database to one or several rigid templates using Atomic Property Fields Options (recommended are marked):
Example: icm _chemSuper threedrugs.sdf drugbank.sdf /tmp/output.sdf -s -F -c effort=5.
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