class

StructureGenerator

Inherits Reference / Object

Constructors

create_structure_generator(type : String, ph : Float64 = 7.4, timeout : Int32 = 240) : StructureGenerator
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Instance methods

convert_smiles(smiles : String) : Tuple(Chem::Structure, Hash(String, Int32 | Float64 | Bool | String))
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temperature_factor_to_one(input_mol : String) : Chem::Structure
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