module OpenBabel

Defined in:

moltiverse/openbabel.cr

Class Method Summary

• .add_hydrogens(path : Path | String, ph : Float64) : Chem::Structure
• .add_hydrogens(path : Path | String) : Chem::Structure
• .convert(path : Path | String, output : Path | String)
• .convert_smiles(smiles : String) : Chem::Structure
• .gen_coords(path : Path | String, mode : CoordinateGenerationMode = :medium) : Chem::Structure
• .run(path : Path | String, args : Enumerable, fail_fast : Bool = true) : Chem::Structure

Class Method Detail