class Ligand
- Ligand
- Reference
- Object
Defined in:
moltiverse/prepare.crConstructors
Instance Method Summary
- #basename : String
- #charge : Int32
- #clustering(n_confs : Int)
- #coordinates_file : String
- #dcd : String
- #extend_structure(cpus : Int = System.cpu_count)
- #extended_mol : String
- #extension : String
- #file : String
- #format : String?
- #lig_center : Chem::Spatial::Vec3
- #main_dir : String
- #minimize
- #mm_refinement
- #output_name : String
- #parameterize(cpus : Int = System.cpu_count)
- #path : Path?
- #pdb_reference : String
- #pdb_system : String
- #proccess_input
- #qm_refinement(cpus : Int = System.cpu_count)
- #sampling(cpus : Int = System.cpu_count)
- #sampling_protocol : SamplingProtocol
- #smile : Bool | String
- #topology_file : String
- #working_dir : String?
Constructor Detail
def self.new(file : String, smile : Bool | String, output_name : String, sampling_protocol : SamplingProtocol, main_dir : String)
#