class

Ligand

Inherits Reference / Object

Constructors

new(file : String, smile : Bool | String, output_name : String, sampling_protocol : SamplingProtocol, main_dir : String)
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Instance methods

basename
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charge
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cleanup_backup_files
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clustering(n_confs : Int)
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coordinates_file
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extended_mol
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extension
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file
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format
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lig_center
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main_dir
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minimize
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mm_refinement
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mol_properties
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output_name
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parameterize(cpus : Int = System.cpu_count)
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path
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pdb_reference
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pdb_system
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process_input(cpus : Int = System.cpu_count, remove_folder : Bool = false)
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qm_refinement(cpus : Int = System.cpu_count)
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sampling(cpus : Int = System.cpu_count)
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sampling_protocol
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smile
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topology_file
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update_sampling_protocol(protocol : SamplingProtocol)
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working_dir
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