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Article ID: 99 - Last Modified:

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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