input_parameters

#
# Parameters for de novo design of ligand set producing long CO bond
#

# Fitness provider
FP-INTERPRETER=python
FP-SOURCE=data/fitness_provider_fromDB.py
FP-CheckUidBeforeFitness=yes

# Parameters for the genetic algorithm
GA-RANDOMSEED=12345
GA-InitPoplnFile=data/initPopulation.sdf
GA-numParallelTasks=5
#GA-parallelization=ASYNCHRONOUS
GA-populationSize=25
GA-numChildren=5
GA-numGenerations=20
GA-numConvGen=5
GA-replacementStrategy=ELITIST
GA-XOverSelectionMode=TS
GA-crossoverWeight=0.5
GA-mutationWeight=0.2
GA-ConstructionWeight=0.2
GA-symmetryProbability=0.0
GA-LevelGrowthProbScheme=sigma
GA-LevelGrowthSigmaSteepness=3.0
GA-LevelGrowthSigmaMiddle=2.5
GA-PrecisionLevel=5

# Definition of the Fragment Space 
FS-scaffoldLibFile=data/TCFS-1_scaff.sdf
FS-fragmentLibFile=data/TCFS-1_frags.sdf
FS-cappingFragmentLibFile=data/TCFS-1_caps.sdf
FS-compMatrixFile=data/TCFS-1_CPMap.par
FS-CONSTRAINSYMMETRY=LBisAminoPhosphineN:0 1.0
FS-CONSTRAINSYMMETRY=LTrisAminoPhosphineN:0 1.0
FS-CONSTRAINSYMMETRY=LMonoAminoPhosphineSubR:0 1.0
FS-CONSTRAINSYMMETRY=LCycloBisAminoPhosphineSubN:0 1.0
FS-CONSTRAINSYMMETRY=LCycloBisAminoPhospholeSubN:0 1.0
FS-CONSTRAINSYMMETRY=AminoPhosphineSubN:0 1.0
FS-CONSTRAINSYMMETRY=L6HPyrimidinylideneSubN:0 1.0
FS-CONSTRAINSYMMETRY=LPyrrolidinylideneSubCAlpha:0 1.0
FS-CONSTRAINSYMMETRY=LIsoindolylideneSubCS:0 1.0
FS-CONSTRAINSYMMETRY=LImidazolidinylideneSubNL:0 1.0
FS-CONSTRAINSYMMETRY=LImidazolidinylideneSubCS:0 1.0
FS-CONSTRAINSYMMETRY=LImidazolidinylideneSubCL:0 1.0
FS-CONSTRAINSYMMETRY=LImidazolylideneSubNL:0 1.0
FS-CONSTRAINSYMMETRY=LImidazolylideneSubCS:0 1.0
FS-CONSTRAINSYMMETRY=LPhosphineSubMSym:0 1.0
FS-CONSTRAINSYMMETRY=LPhosphiteSubO:0 1.0
FS-CONSTRAINSYMMETRY=LPhosphoniteSubO:0 1.0
FS-CONSTRAINSYMMETRY=LPhosphiniteSubR:0 1.0
FS-CONSTRAINSYMMETRY=LPhospholeSubAlpha:0 1.0
FS-CONSTRAINSYMMETRY=LPhospholeSubBeta:0 1.0
FS-MaxMW=3000