input_parameters

#
# Parameters for combinatorial fragment space exploration for the
# 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 fragment space exploration
FSE-ROOTGRAPHS=data/root.sdf
FSE-NumOfProcessors=4
FSE-MAXLEVEL=1

# 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=Xlig:0 1.0
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