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01_ligandGA-Pd.out
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01_ligandGA-Pd.out
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=========================================================================================
GA Parameters
Parameter Value
-----------------------------------------------------------------------------------------
Population Size 25
Number of Generations 25
Mutation Rate 0.5000
Selection Pressure 1.5000
-----------------------------------------------------------------------------------------
Molecule Options
Parameter Value
-----------------------------------------------------------------------------------------
Minimum Size 1
Minimum Size 30
=========================================================================================
=========================================================================================
Generation 0
SMILES Score
-----------------------------------------------------------------------------------------
CC(C)N1CCN(C(C)C)[C]1->[Pd]<-n1cccc(F)c1 0.0388
CC(C)P(C)(->[Pd]<-n1ccccc1F)C(C)C 0.0275
CC(C)N1C=CN(C(C)C)[C]1->[Pd]<-[C]1N(C)C(Cl)=C(Cl)N1C 0.0121
Cc1ccccn1->[Pd]<-[C]1N(C(C)C)C=CN1C(C)C 0.0091
CCN1CCN(CC)[C]1->[Pd]<-n1ccccc1OC 0.0082
CN(C)c1ccn(->[Pd]<-[C]2N(C3CCCCC3)C=CN2C2CCCCC2)cc1 0.0079
Cc1cc(C)n(->[Pd]<-n2c(C)cccc2C)c(C)c1 0.0041
CN1CCN(C)[C]1->[Pd]<-N(C)(C)C 0.0041
Cc1cccn(->[Pd]<-[C]2N(C)C=CN2c2ccccc2)c1 0.0031
CC(C)=O->[Pd]<-[C]1N(C(C)C)CCN1C(C)C 0.0022
COc1ccn(->[Pd]<-[C]2NC(Cl)=C(Cl)N2)cc1 0.0009
CN(C)(C)->[Pd]<-[C]1NC(Cl)=C(Cl)N1 0.0008
ClC1=C(Cl)N[C](->[Pd]<-P(Cc2ccccc2)(c2ccccc2)c2ccccc2)N1 0.0005
CCN1C=CN(CC)[C]1->[Pd]<-N(C)(C)c1ccccc1 0.0004
CN1CCN(c2ccccc2)[C]1->[Pd]<-[C]1NC(Cl)=C(Cl)N1 0.0001
CCN1CCN(CC)[C]1->[Pd]<-[C]1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C nan
ClC1=C(Cl)N[C](->[Pd]<-P(C2CCCC2)(C2CCCC2)C2CCCC2)N1 nan
CCCCN1c2ccccc2N(Cc2ccccc2)[C]1->[Pd]<-P12NCC(C)(CN1)CN2 nan
CC1=C(C)N(C)[C](->[Pd]<-o2cccc2)N1C nan
COc1ccccc1P(->[Pd]<-[C]1N(C)CCN1C)(c1ccccc1)c1ccccc1 nan
Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[C]2->[Pd]<-n2c(F)cc(F)cc2F)c(C)c1 nan
Cc1cccc(P(->[Pd]<-n2ccccc2Cl)(c2cccc(C)c2)c2cccc(C)c2)c1 nan
COc1cccn(->[Pd]<-[C]2N(Cc3ccccc3)c3ccccc3N2C(C)C)c1 nan
CCN1CCN(CC)[C]1->[Pd]<-P(c1ccccc1C)(C1CCCCC1)C1CCCCC1 nan
CN(C)(->[Pd]<-P(C1CCCC1)(C1CCCC1)C1CCCC1)c1ccccc1 nan
=========================================================================================
=========================================================================================
Generation 1
SMILES Score
-----------------------------------------------------------------------------------------
FP(F)(F)->[Pd]<-[C]1NC(Cl)=C(Cl)N1 0.6657
Cc1cccn(->[Pd]<-n2c(F)cc(F)cc2F)c1 0.3004
COc1ccn(->[Pd]<-n2cccc(F)c2)cc1 0.1760
CN(C)(C)->[Pd]<-n1cccc(F)c1 0.1453
CN(C)c1ccn(->[Pd]<-n2cccc(Cl)c2)cc1 0.1254
CC12COP(->[Pd]<-[C]3NC(Cl)=C(Cl)N3)(OC1)OC2 0.0869
Cc1ccn(->[Pd]<-N(C)(C)C)cc1 0.0728
CN(C)c1ccn(->[Pd]<-P(C)(C)C)cc1 0.0440
CC(C)N1CCN(C(C)C)[C]1->[Pd]<-n1cccc(F)c1 0.0388
Cc1ccccn1->[Pd]<-N(C)(C)c1ccccc1 0.0287
CC(C)P(C)(->[Pd]<-n1ccccc1F)C(C)C 0.0275
Cc1cc(C)n(->[Pd]<-P(C)(C(C)C)C(C)C)c(C)c1 0.0173
CC(C)(C)P(C)(C)->[Pd]<-N(C)(C)C 0.0167
COc1ccccn1->[Pd]<-n1c(C)cc(C)cc1C 0.0166
CN1CCN(c2ccccc2)[C]1->[Pd]<-P(C)(C)C 0.0122
CC(C)N1C=CN(C(C)C)[C]1->[Pd]<-[C]1N(C)C(Cl)=C(Cl)N1C 0.0121
CN1CCN(c2ccccc2)[C]1->[Pd]<-n1ccccc1F 0.0110
COc1ccn(->[Pd]<-[C]2N(C3CCCCC3)C=CN2C2CCCCC2)cc1 0.0108
Cc1ccccn1->[Pd]<-[C]1N(C(C)C)C=CN1C(C)C 0.0091
CCN1CCN(CC)[C]1->[Pd]<-n1ccccc1OC 0.0082
CN(C)c1ccn(->[Pd]<-[C]2N(C3CCCCC3)C=CN2C2CCCCC2)cc1 0.0079
CC(C)=O->[Pd]<-[C]1N(C)CCN1C 0.0054
Cc1cc(C)n(->[Pd]<-n2c(C)cccc2C)c(C)c1 0.0041
CN1CCN(C)[C]1->[Pd]<-N(C)(C)C 0.0041
CN1CCN(c2ccccc2)[C]1->[Pd]<-n1cccc(F)c1 0.0034
=========================================================================================
=========================================================================================
Generation 2
SMILES Score
-----------------------------------------------------------------------------------------
Cc1ccccc1P(->[Pd]<-P(F)(F)F)(c1ccccc1)c1ccccc1 0.9967
CN1CCN(C)[C]1->[Pd]<-P(F)(F)F 0.9761
CC(C)N1CC2(C)CN(C(C)C)P1(->[Pd]<-P(C)(C)C)N(C(C)C)C2 0.8247
FP(F)(F)->[Pd]<-[C]1NC(Cl)=C(Cl)N1 0.6657
CC12COP(->[Pd]<-P(C)(C)C)(OC1)OC2 0.6281
COP(OC)(OC)->[Pd]<-n1cccc(F)c1 0.5736
FP(F)(F)->[Pd]<-o1cccc1 0.3563
Cc1cccn(->[Pd]<-n2c(F)cc(F)cc2F)c1 0.3004
Cc1cccn(->[Pd]<-P(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 0.2514
COc1ccn(->[Pd]<-n2cccc(F)c2)cc1 0.1760
CN(C)(C)->[Pd]<-n1cccc(F)c1 0.1453
CN(C)c1ccn(->[Pd]<-n2cccc(Cl)c2)cc1 0.1254
Cc1ccccn1->[Pd]<-n1cccc(F)c1 0.1138
CC12COP(->[Pd]<-[C]3NC(Cl)=C(Cl)N3)(OC1)OC2 0.0869
Cc1ccn(->[Pd]<-N(C)(C)C)cc1 0.0728
CN(C)(C)->[Pd]<-P(C)(C)c1ccccc1 0.0535
CC(C)(C)P(C)(C)->[Pd]<-n1c(F)cc(F)cc1F 0.0454
CN(C)c1ccn(->[Pd]<-P(C)(C)C)cc1 0.0440
CC(C)N1CCN(C(C)C)[C]1->[Pd]<-n1cccc(F)c1 0.0388
Cc1ccccn1->[Pd]<-N(C)(C)C 0.0331
Cc1ccccn1->[Pd]<-N(C)(C)c1ccccc1 0.0287
CC(C)P(C)(->[Pd]<-n1ccccc1F)C(C)C 0.0275
Cc1cc(C)n(->[Pd]<-P(C)(C(C)C)C(C)C)c(C)c1 0.0173
CC(C)(C)P(C)(C)->[Pd]<-N(C)(C)C 0.0167
COc1ccccn1->[Pd]<-n1c(C)cc(C)cc1C 0.0166
=========================================================================================
=========================================================================================
Generation 3
SMILES Score
-----------------------------------------------------------------------------------------
Cc1ccccc1P(->[Pd]<-P(F)(F)F)(c1ccccc1)c1ccccc1 0.9967
CN1CCN(C)[C]1->[Pd]<-P(F)(F)F 0.9761
CC(C)(C)P(->[Pd]<-n1c(F)cc(F)cc1F)(C(C)(C)C)C(C)(C)C 0.9511
CC(C)N1CC2(C)CN(C(C)C)P1(->[Pd]<-P(C)(C)C)N(C(C)C)C2 0.8247
FP(F)(F)->[Pd]<-[C]1NC(Cl)=C(Cl)N1 0.6657
CC12COP(->[Pd]<-P(C)(C)C)(OC1)OC2 0.6281
COP(OC)(OC)->[Pd]<-n1cccc(F)c1 0.5736
CN(C)(C)->[Pd]<-P(F)(F)F 0.5659
CN(C)(->[Pd]<-P(F)(F)F)c1ccccc1 0.5144
[O+]#[C-]->[Pd]<-n1cccc(F)c1 0.4522
FP(F)(F)->[Pd]<-o1cccc1 0.3563
Cc1cccn(->[Pd]<-n2c(F)cc(F)cc2F)c1 0.3004
Cc1cccn(->[Pd]<-P(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 0.2514
Cc1cccn(->[Pd]<-P(c2ccccc2)(c2ccccc2)c2ccccc2C)c1 0.1775
COc1ccn(->[Pd]<-n2cccc(F)c2)cc1 0.1760
COc1cccn(->[Pd]<-n2cccc(Cl)c2)c1 0.1722
CN(C)(C)->[Pd]<-n1cccc(F)c1 0.1453
CN(C)c1ccn(->[Pd]<-n2cccc(Cl)c2)cc1 0.1254
Cc1ccccn1->[Pd]<-n1cccc(F)c1 0.1138
Fc1cccn(->[Pd]<-N2=CN(c3ccccc3)CC2)c1 0.1036
CC12COP(->[Pd]<-[C]3NC(Cl)=C(Cl)N3)(OC1)OC2 0.0869
Cc1ccn(->[Pd]<-N(C)(C)C)cc1 0.0728
[O+]#[C-]->[Pd]<-P(F)(F)F 0.0606
Cc1ccn(->[Pd]<-P(C)(C)C)cc1 0.0598
COc1ccn(->[Pd]<-o2cccc2)cc1 0.0547
=========================================================================================
=========================================================================================
Generation 4
SMILES Score
-----------------------------------------------------------------------------------------
CP(C)(C)->[Pd]<-P(F)(F)F 0.9994
Cc1ccccc1P(->[Pd]<-P(F)(F)F)(c1ccccc1)c1ccccc1 0.9967
Cc1cccn(->[Pd]<-P23OCC(C)(CO2)CO3)c1 0.9792
CN1CCN(C)[C]1->[Pd]<-P(F)(F)F 0.9761
CC(C)(C)P(->[Pd]<-n1c(F)cc(F)cc1F)(C(C)(C)C)C(C)(C)C 0.9511
[O+]#[C-]->[Pd]<-P(c1ccccc1)(c1ccccc1)C1CCCCC1 0.8967
CC(C)N1CC2(C)CN(C(C)C)P1(->[Pd]<-P(C)(C)C)N(C(C)C)C2 0.8247
FP(F)(F)->[Pd]<-[C]1NC(Cl)=C(Cl)N1 0.6657
CC12COP(->[Pd]<-P(C)(C)C)(OC1)OC2 0.6281
COc1ccccn1->[Pd]<-P(OC)(OC)OC 0.5884
COP(OC)(OC)->[Pd]<-n1cccc(F)c1 0.5736
CN(C)(C)->[Pd]<-P(F)(F)F 0.5659
CC(C)N1CC2(C)CN(C(C)C)P1(->[Pd]<-n1c(F)cc(F)cc1F)N(C(C)C)C2 0.5519
FP(F)(F)->[Pd]<-n1cccc(Cl)c1 0.5177
CN(C)(->[Pd]<-P(F)(F)F)c1ccccc1 0.5144
Fc1cccn(->[Pd]<-P(F)(F)F)c1 0.5047
Cc1ccn(->[Pd]<-[C-]#[O+])cc1 0.4934
Cc1ccn(->[Pd]<-P(Cl)(Cl)Cl)cc1 0.4608
[O+]#[C-]->[Pd]<-n1cccc(F)c1 0.4522
CC12COP(->[Pd]<-P(F)(F)F)(OC1)OC2 0.4114
FP(F)(F)->[Pd]<-o1cccc1 0.3563
Cc1cccn(->[Pd]<-n2c(F)cc(F)cc2F)c1 0.3004
Cc1cccn(->[Pd]<-P(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 0.2514
Cc1cccn(->[Pd]<-n2cccc(F)c2)c1 0.2146
CC12CNP(->[Pd]<-P(F)(F)F)(NC1)NC2 0.2119
=========================================================================================
=========================================================================================
Generation 5
SMILES Score
-----------------------------------------------------------------------------------------
CP(C)(C)->[Pd]<-P(F)(F)F 0.9994
Cc1ccccc1P(->[Pd]<-P(F)(F)F)(c1ccccc1)c1ccccc1 0.9967
CC12COP(->[Pd]<-n3cccc(F)c3)(OC1)OC2 0.9808
Cc1cccn(->[Pd]<-P23OCC(C)(CO2)CO3)c1 0.9792
CN1CCN(C)[C]1->[Pd]<-P(F)(F)F 0.9761
COc1ccn(->[Pd]<-P23OCC(C)(CO2)CO3)cn1 0.9665
CC(C)(C)P(->[Pd]<-n1c(F)cc(F)cc1F)(C(C)(C)C)C(C)(C)C 0.9511
CC12COP(->[Pd]<-n3ccc(F)cc3)(OC1)OC2 0.9366
[O+]#[C-]->[Pd]<-P(c1ccccc1)(c1ccccc1)C1CCCCC1 0.8967
CC(C)N1CC2(C)CN(C(C)C)P1(->[Pd]<-P(C)(C)C)N(C(C)C)C2 0.8247
FP(F)(F)->[Pd]<-[C]1NC(Cl)=C(Cl)N1 0.6657
CC12COP(->[Pd]<-P(C)(C)C)(OC1)OC2 0.6281
COc1ccccn1->[Pd]<-P(OC)(OC)OC 0.5884
COP(OC)(OC)->[Pd]<-n1cccc(F)c1 0.5736
CN(C)(C)->[Pd]<-P(F)(F)F 0.5659
COP(OC)(OC)->[Pd]<-n1cccc(Cl)c1 0.5620
COP(OC)(OC)->[Pd]<-n1c(C)cccc1C 0.5573
CC(C)N1CC2(C)CN(C(C)C)P1(->[Pd]<-n1c(F)cc(F)cc1F)N(C(C)C)C2 0.5519
FP(F)(F)->[Pd]<-n1cccc(Cl)c1 0.5177
CN(C)(->[Pd]<-P(F)(F)F)c1ccccc1 0.5144
FP(F)(F)->[Pd]<-N1=C(c2ccccc2)NCC1 0.5054
Fc1cccn(->[Pd]<-P(F)(F)F)c1 0.5047
Cc1ccn(->[Pd]<-[C-]#[O+])cc1 0.4934
CC(C)=O->[Pd]<-P12N(C(C)C)CC(C)(CN1C(C)C)CN2C(C)C 0.4848
Cc1ccn(->[Pd]<-P(Cl)(Cl)Cl)cc1 0.4608
=========================================================================================
=========================================================================================
Generation 6
SMILES Score
-----------------------------------------------------------------------------------------
CP(C)(C)->[Pd]<-P(F)(F)F 0.9994
CCOP(OCC)(->[Pd]<-P(F)(F)F)c1ccccc1 0.9988
Cc1ccccc1P(->[Pd]<-P(F)(F)F)(c1ccccc1)c1ccccc1 0.9967
CC(=O)c1ccc2cccn(->[Pd]<-P(F)(F)F)c2c1 0.9833
CC12COP(->[Pd]<-n3cccc(F)c3)(OC1)OC2 0.9808
Cc1cccn(->[Pd]<-P23OCC(C)(CO2)CO3)c1 0.9792
CN1CCN(C)[C]1->[Pd]<-P(F)(F)F 0.9761
CP(->[Pd]<-P(F)(F)F)(c1ccccc1)c1ccccc1 0.9747
COc1ccn(->[Pd]<-P23OCC(C)(CO2)CO3)cn1 0.9665
CC(C)(C)P(->[Pd]<-n1c(F)cc(F)cc1F)(C(C)(C)C)C(C)(C)C 0.9511
CC12COP(->[Pd]<-n3ccc(F)cc3)(OC1)OC2 0.9366
[O+]#[C-]->[Pd]<-P(c1ccccc1)(c1ccccc1)C1CCCCC1 0.8967
CC(C)(C)P(C)(C)->[Pd]<-P(F)(F)F 0.8679
CC(C)N1CC2(C)CN(C(C)C)P1(->[Pd]<-P(C)(C)C)N(C(C)C)C2 0.8247
Cc1ccccc1P(->[Pd]<-P(Cl)(Cl)Cl)(c1ccccc1)c1ccccc1 0.7993
FP(F)(F)->[Pd]<-[C]1NC(Cl)=C(Cl)N1 0.6657
CP(C)(C)->[Pd]<-P(Cl)(Cl)Cl 0.6476
CC12COP(->[Pd]<-P(C)(C)C)(OC1)OC2 0.6281
COc1ccccn1->[Pd]<-P(OC)(OC)OC 0.5884
COP(OC)(OC)->[Pd]<-n1cccc(F)c1 0.5736
CN(C)(C)->[Pd]<-P(F)(F)F 0.5659
COP(OC)(OC)->[Pd]<-n1cccc(Cl)c1 0.5620
COP(OC)(OC)->[Pd]<-n1c(C)cccc1C 0.5573
CC(C)N1CC2(C)CN(C(C)C)P1(->[Pd]<-n1c(F)cc(F)cc1F)N(C(C)C)C2 0.5519
Fc1ccn(->[Pd]<-P(F)(F)F)cc1 0.5271
=========================================================================================
=========================================================================================
Generation 7
SMILES Score
-----------------------------------------------------------------------------------------
CP(C)(C)->[Pd]<-P(F)(F)F 0.9994
CCOP(OCC)(->[Pd]<-P(F)(F)F)c1ccccc1 0.9988
CC(=O)c1ccc2cccn(->[Pd]<-P34OCC(C)(CO3)CO4)c2c1 0.9987
Cc1ccccc1P(->[Pd]<-P(F)(F)F)(c1ccccc1)c1ccccc1 0.9967
CC(C)N1CCN(C(C)C)[C]1->[Pd]<-P(F)(F)F 0.9871
CC(=O)c1ccc2cccn(->[Pd]<-P(F)(F)F)c2c1 0.9833
CC12COP(->[Pd]<-n3cccc(F)c3)(OC1)OC2 0.9808
Cc1cccn(->[Pd]<-P23OCC(C)(CO2)CO3)c1 0.9792
CN1CCN(C)[C]1->[Pd]<-P(F)(F)F 0.9761
CP(->[Pd]<-P(F)(F)F)(c1ccccc1)c1ccccc1 0.9747
CC12COP(->[Pd]<-n3c(F)cc(F)cc3F)(OC1)OC2 0.9700
COc1ccn(->[Pd]<-P23OCC(C)(CO2)CO3)cn1 0.9665
CC(C)N1CCN(C(C)C)[C]1->[Pd]<-[C-]#[O+] 0.9536
CC(C)(C)P(->[Pd]<-n1c(F)cc(F)cc1F)(C(C)(C)C)C(C)(C)C 0.9511
CC12COP(->[Pd]<-n3ccc(F)cc3)(OC1)OC2 0.9366
[O+]#[C-]->[Pd]<-P(c1ccccc1)(c1ccccc1)C1CCCCC1 0.8967
CC(C)(C)P(C)(C)->[Pd]<-P(F)(F)F 0.8679
CC(C)N1CC2(C)CN(C(C)C)P1(->[Pd]<-P(C)(C)C)N(C(C)C)C2 0.8247
CC(C)N1C=CN(C(C)C)[C]1->[Pd]<-P(F)(F)F 0.8178
Cc1ccccc1P(->[Pd]<-P(Cl)(Cl)Cl)(c1ccccc1)c1ccccc1 0.7993
FP(F)(F)->[Pd]<-[C]1NC(Cl)=C(Cl)N1 0.6657
CP(C)(C)->[Pd]<-P(Cl)(Cl)Cl 0.6476
COc1cccn(->[Pd]<-P(F)(F)F)c1 0.6344
CC12COP(->[Pd]<-P(C)(C)C)(OC1)OC2 0.6281
COc1ccccn1->[Pd]<-P(OC)(OC)OC 0.5884
=========================================================================================
=========================================================================================
Generation 8
SMILES Score
-----------------------------------------------------------------------------------------
CP(C)(C)->[Pd]<-P(F)(F)F 0.9994
CC(C)(C)CP(->[Pd]<-P12OCC(C)(CO1)CO2)(C(C)(C)C)C(C)(C)C 0.9989
CCOP(OCC)(->[Pd]<-P(F)(F)F)c1ccccc1 0.9988
CC(=O)c1ccc2cccn(->[Pd]<-P34OCC(C)(CO3)CO4)c2c1 0.9987
CC12COP(->[Pd]<-[C]3N(C(C)(C)C)C=CN3C(C)(C)C)(OC1)OC2 0.9981
Cc1ccccc1P(->[Pd]<-P(F)(F)F)(c1ccccc1)c1ccccc1 0.9967
CC(C)N1CCN(C(C)C)[C]1->[Pd]<-P(F)(F)F 0.9871
CP(->[Pd]<-[C-]#[O+])(c1ccccc1)c1ccccc1 0.9866
CC(=O)c1ccc2cccn(->[Pd]<-P(F)(F)F)c2c1 0.9833
CC12COP(->[Pd]<-n3cccc(F)c3)(OC1)OC2 0.9808
Cc1cccn(->[Pd]<-P23OCC(C)(CO2)CO3)c1 0.9792
CN1CCN(C)[C]1->[Pd]<-P(F)(F)F 0.9761
CP(->[Pd]<-P(F)(F)F)(c1ccccc1)c1ccccc1 0.9747
CC12COP(->[Pd]<-n3c(F)cc(F)cc3F)(OC1)OC2 0.9700
COc1ccn(->[Pd]<-P23OCC(C)(CO2)CO3)cn1 0.9665
CCOP(OCC)(->[Pd]<-[C-]#[O+])c1ccccc1 0.9561
CC(C)N1CCN(C(C)C)[C]1->[Pd]<-[C-]#[O+] 0.9536
CC(C)(C)P(->[Pd]<-n1c(F)cc(F)cc1F)(C(C)(C)C)C(C)(C)C 0.9511
CC12COP(->[Pd]<-n3ccc(F)cc3)(OC1)OC2 0.9366
CCN1CCN(CC)[C]1->[Pd]<-P(F)(F)F 0.9276
COc1cccn(->[Pd]<-P23OCC(C)(CO2)CO3)c1 0.9211
[O+]#[C-]->[Pd]<-P(c1ccccc1)(c1ccccc1)C1CCCCC1 0.8967
CC(C)(C)P(C)(C)->[Pd]<-P(F)(F)F 0.8679
CC(C)N1CC2(C)CN(C(C)C)P1(->[Pd]<-P(C)(C)C)N(C(C)C)C2 0.8247
CC(C)N1C=CN(C(C)C)[C]1->[Pd]<-P(F)(F)F 0.8178
=========================================================================================
=========================================================================================
Generation 9
SMILES Score
-----------------------------------------------------------------------------------------
CP(C)(C)->[Pd]<-P(F)(F)F 0.9994
CC(C)(C)CP(->[Pd]<-P12OCC(C)(CO1)CO2)(C(C)(C)C)C(C)(C)C 0.9989
CCOP(OCC)(->[Pd]<-P(F)(F)F)c1ccccc1 0.9988
CC(=O)c1ccc2cccn(->[Pd]<-P34OCC(C)(CO3)CO4)c2c1 0.9987
CC12COP(->[Pd]<-[C]3N(C(C)(C)C)C=CN3C(C)(C)C)(OC1)OC2 0.9981
COc1ccccn1->[Pd]<-P12OCC(C)(CO1)CO2 0.9969
Cc1ccccc1P(->[Pd]<-P(F)(F)F)(c1ccccc1)c1ccccc1 0.9967
CC(C)N1CCN(C(C)C)[C]1->[Pd]<-P(F)(F)F 0.9871
CP(->[Pd]<-[C-]#[O+])(c1ccccc1)c1ccccc1 0.9866
CC(=O)c1ccc2cccn(->[Pd]<-P(F)(F)F)c2c1 0.9833
CC12COP(->[Pd]<-n3cccc(F)c3)(OC1)OC2 0.9808
Cc1cccn(->[Pd]<-P23OCC(C)(CO2)CO3)c1 0.9792
CN1CCN(C)[C]1->[Pd]<-P(F)(F)F 0.9761
Cc1ccn(->[Pd]<-P23OCC(C)(CO2)CO3)cc1 0.9750
CP(->[Pd]<-P(F)(F)F)(c1ccccc1)c1ccccc1 0.9747
CC12COP(->[Pd]<-n3c(F)cc(F)cc3F)(OC1)OC2 0.9700
COc1ccn(->[Pd]<-P23OCC(C)(CO2)CO3)cn1 0.9665
CCOP(OCC)(->[Pd]<-[C-]#[O+])c1ccccc1 0.9561
CC(C)N1CCN(C(C)C)[C]1->[Pd]<-[C-]#[O+] 0.9536
CC(C)(C)P(->[Pd]<-n1c(F)cc(F)cc1F)(C(C)(C)C)C(C)(C)C 0.9511
CC12COP(->[Pd]<-n3ccc(F)cc3)(OC1)OC2 0.9366
CCN1CCN(CC)[C]1->[Pd]<-P(F)(F)F 0.9276
CC1=C(C)N(C)[C](->[Pd]<-P(F)(F)F)N1C 0.9261
COc1cccn(->[Pd]<-P23OCC(C)(CO2)CO3)c1 0.9211
[O+]#[C-]->[Pd]<-P(c1ccccc1)(c1ccccc1)C1CCCCC1 0.8967
=========================================================================================
=========================================================================================
Generation 10
SMILES Score
-----------------------------------------------------------------------------------------
CP(C)(C)->[Pd]<-P(F)(F)F 0.9994
CC(C)(C)CP(->[Pd]<-P12OCC(C)(CO1)CO2)(C(C)(C)C)C(C)(C)C 0.9989
CCOP(OCC)(->[Pd]<-P(F)(F)F)c1ccccc1 0.9988
CC(=O)c1ccc2cccn(->[Pd]<-P34OCC(C)(CO3)CO4)c2c1 0.9987
CC12COP(->[Pd]<-[C]3N(C(C)(C)C)C=CN3C(C)(C)C)(OC1)OC2 0.9981
COc1ccccn1->[Pd]<-P12OCC(C)(CO1)CO2 0.9969
Cc1ccccc1P(->[Pd]<-P(F)(F)F)(c1ccccc1)c1ccccc1 0.9967
CN1CCN(C)[C]1->[Pd]<-[C-]#[O+] 0.9927
CC(C)N1CCN(C(C)C)[C]1->[Pd]<-P(F)(F)F 0.9871
CP(->[Pd]<-[C-]#[O+])(c1ccccc1)c1ccccc1 0.9866
CC(=O)c1ccc2cccn(->[Pd]<-P(F)(F)F)c2c1 0.9833
CC12COP(->[Pd]<-n3cccc(F)c3)(OC1)OC2 0.9808
Cc1cccn(->[Pd]<-P23OCC(C)(CO2)CO3)c1 0.9792
CN1CCN(C)[C]1->[Pd]<-P(F)(F)F 0.9761
Cc1ccn(->[Pd]<-P23OCC(C)(CO2)CO3)cc1 0.9750
CP(->[Pd]<-P(F)(F)F)(c1ccccc1)c1ccccc1 0.9747
CC12COP(->[Pd]<-n3c(F)cc(F)cc3F)(OC1)OC2 0.9700
COc1ccn(->[Pd]<-P23OCC(C)(CO2)CO3)cn1 0.9665
CCOP(OCC)(->[Pd]<-[C-]#[O+])c1ccccc1 0.9561
CC(C)N1CCN(C(C)C)[C]1->[Pd]<-[C-]#[O+] 0.9536
CC(C)(C)P(->[Pd]<-n1c(F)cc(F)cc1F)(C(C)(C)C)C(C)(C)C 0.9511
CC12COP(->[Pd]<-n3ccc(F)cc3)(OC1)OC2 0.9366
CCN1CCN(CC)[C]1->[Pd]<-P(F)(F)F 0.9276
CC1=C(C)N(C)[C](->[Pd]<-P(F)(F)F)N1C 0.9261
COc1cccn(->[Pd]<-P23OCC(C)(CO2)CO3)c1 0.9211
=========================================================================================