Acta Crystallographica Section D

Biological Crystallography

Volume 65, Part 10 (October 2009)

research papers


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Acta Cryst. (2009). D65, 1074-1080    [ doi:10.1107/S0907444909029436 ]

electronic Ligand Builder and Optimization Workbench (eLBOW): a tool for ligand coordinate and restraint generation

N. W. Moriarty, R. W. Grosse-Kunstleve and P. D. Adams

Abstract: The electronic Ligand Builder and Optimization Workbench (eLBOW) is a program module of the PHENIX suite of computational crystallographic software. It is designed to be a flexible procedure that uses simple and fast quantum-chemical techniques to provide chemically accurate information for novel and known ligands alike. A variety of input formats and options allow the attainment of a number of diverse goals including geometry optimization and generation of restraints.

Keywords: ligands; coordinates; restraints; Python; object-oriented programming.

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