Article ID: 99 - Last Modified: December 4, 2010
Can I generate conformers with LigPrep ?
No, LigPrep's primary purpose is to convert 1D (smiles) or 2D structural input into chemically reasonable, 3-dimensional structures. LigPrep does
not perform a conformational search, nor attempt to find the lowest energy structure.
After converting to 3D, consider using ConfGen or a MacroModel conformation search to generate conformers and search for low energy structures.
Keywords: 2D 3D conversion conformation search energy conformers
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