code stringlengths 3 6.57k |
|---|
disambiguate_double_list(self.largest_mcs_mmp_result[(molid_L, molid_R) |
final_out.write(process_mcss_list_to_string('DOUBLE', new_list) |
print("Single won (a) |
print("Double wins (b) |
remove_atom_num_dupes(self.largest_mcs_mmp_result[(molid_L, molid_R) |
final_out.write(process_mcss_list_to_string('DOUBLE', new_list) |
_TestMMPbasedMCSSObjectClass(unittest.TestCase) |
MMPDataObjectClass(object) |
setUp(self) |
object (needed to instantiate class) |
tempfile.NamedTemporaryFile(delete=False) |
tempfile.NamedTemporaryFile(delete=False) |
logging.getLogger('mmpobjectclass_testlogger') |
logging.disable(logging.CRITICAL) |
MMPbasedMCSSObjectClass(self.mmplogger) |
string (avoiding Cl as already present) |
N1C(=C(Br) |
C(=N1) |
modified (phenyl to pyridine) |
NC(=CS2) |
C(Cl) |
NC(=CS2) |
C(Cl) |
NC(=CS2) |
C(Cl) |
N1(C2=NC(=CS2) |
C(Cl) |
C(=C(Br) |
C(=N1) |
N1(C2=NC(=CS2) |
C(Cl) |
C(=C(F) |
C(=N1) |
N1(C2=NC(=CS2) |
C(Cl) |
C(=C(F) |
C(=N1) |
Cc1cc(nn1CC(=O) |
C(F) |
c1cc(nn1CC(=O) |
C(OCC1N(C(=O) |
c2cc(c(OC) |
c(c2) |
CCN(C1) |
C(=O) |
c1cc(c(OC) |
c(OC) |
C(N1C(CN(C(=O) |
c2cc(c(OC) |
c(c2) |
COC(=O) |
CC(C) |
c1cc(c(OC) |
c(OC) |
N1(C2=NC(=CS2) |
C(Cl) |
C(=C(Br) |
C(=N1) |
N1(C2=NC(=CS2) |
C(Cl) |
C(=C(F) |
C(=N1) |
Clc1ccc(c2csc([n]3[n]c([1cH]c3C) |
Clc1ccc(c2csc([n]3[n]c([1cH]c3C) |
Fc1c([n](c2sc[2cH][n]2) |
Fc1c([n](c2sc[2cH][n]2) |
C(NCc1ccccc1) |
c(C(F) |
C(NCc1ccccc1) |
c(C(F) |
C(=O) |
OCC1N(C(=O) |
c2cc(c(OC) |
c(c2) |
CCN(C1) |
C(=O) |
c1cc(c(OC) |
c(OC) |
C(=O) |
OCC1N(C(=O) |
c2cc(c(OC) |
c(c2) |
CCN(C1) |
C(=O) |
c1cc(c(OC) |
c(OC) |
Clc1ccc(c2csc([n]3[n]c([1cH]c3C) |
Clc1ccc(c2csc([n]3[n]c([1cH]c3C) |
Fc1c([n](c2sc[1cH][n]2) |
Fc1c([n](c2sc[1cH][n]2) |
C(NCc1ccccc1) |
c(C(F) |
C(NCc1ccccc1) |
c(C(F) |
C(=O) |
OCC1N(C(=O) |
c2cc(c(OC) |
c(c2) |
CCN(C1) |
C(=O) |
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