public static Simulation SimulationFrom(Individual individual, Compound compound, ApplicationProtocol protocol, SimulationConfiguration configuration, IEnumerable <ParameterVariationSet> parameterVariationSets) { var simulation = new Simulation { Individual = individual }; simulation.Compounds.Add(compound); simulation.ApplicationProtocols.Add(protocol); simulation.Configuration = configuration; simulation.ParameterVariationSets = new List <ParameterVariationSet>(parameterVariationSets); return(simulation); }
public static Compound Compound() { var comp = new Compound { Lipophilicity = 3, FractionUnbound = 0.8, MolWeight = 4E-7, F = 1, SolubilityAtRefpH = 100 }; comp.PkaTypes.Add(new PkaType { Type = CompoundType.Acid.ToString(), Value = 8 }); return(comp); }
private void createIV_2() { var batchCompound = new Compound() { Lipophilicity = 4.4, FractionUnbound = 0.002, MolWeight = 296 * 1e-9, Cl = 2, PkaTypes = { new PkaType { Type = "Acid", Value = 4.20 } }, SolubilityAtRefpH = 2.37 * 1e-6, RefpH = 7, SystemicProcesses = { new SystemicProcess { SystemicProcessType = "Hepatic", InternalName = "LiverClearance", DataSource = "Paper", Species = CoreConstants.Species.Human, ParameterValues = { { CoreConstants.Parameter.SPECIFIC_CLEARANCE, 167.6 } } }, new SystemicProcess { SystemicProcessType = "Renal", InternalName = "KidneyClearance", DataSource = "Paper", Species = CoreConstants.Species.Human, ParameterValues = { { CoreConstants.Parameter.SPECIFIC_CLEARANCE, 3.52 } } } }, CalculationMethods = { CoreConstants.CalculationMethod.RodgerAndRowland } }; var compound = _task.MapFrom <Core.Model.Compound>(batchCompound).WithName(COMPOUND_NAME); _task.AddBuildingBlockToProjectAndSave(compound, _outputFolder, "IV_2"); }