class CDPKitGenerator

Defined in:

moltiverse/structure_generation.cr

Constructors

Instance Method Summary

Instance methods inherited from class StructureGenerator

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

Constructor methods inherited from class StructureGenerator

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

Constructor Detail

def self.new(ph : Float64 = 7.4, timeout : Int32 = 240) #

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Instance Method Detail

def convert_smiles(smiles : String, name : String = "") : Tuple(Chem::Structure, Hash(String, Int32 | Float64 | Bool | String)) #

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