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#1185 Macromolecules export from MolV3000 to KET #1380

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Oct 31, 2023
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6 changes: 6 additions & 0 deletions api/tests/integration/ref/formats/mol_to_ket.py.out
Original file line number Diff line number Diff line change
Expand Up @@ -4,9 +4,15 @@
SgroupDifferent.ket:SUCCEED
atropisomer.ket:SUCCEED
chem.ket:SUCCEED
conjugate.ket:SUCCEED
cysteine.ket:SUCCEED
dcysteine.ket:SUCCEED
dna_mod.ket:SUCCEED
dthymine.ket:SUCCEED
fmoc.ket:SUCCEED
non_atrop.ket:SUCCEED
pepchem.ket:SUCCEED
peptides.ket:SUCCEED
rna_mod.ket:SUCCEED
suplabel.ket:SUCCEED
thymine.ket:SUCCEED
8 changes: 7 additions & 1 deletion api/tests/integration/tests/formats/mol_to_ket.py
Original file line number Diff line number Diff line change
Expand Up @@ -35,14 +35,20 @@ def find_diff(a, b):
"thymine",
"dthymine",
"chem",
"rna_mod",
"conjugate",
"dna_mod",
"pepchem",
"peptides",
"fmoc",
]

files.sort()
for filename in files:
mol = indigo.loadMoleculeFromFile(os.path.join(root, filename + ".mol"))

# with open(os.path.join(ref_path, filename) + ".ket", "w") as file:
# file.write(mol.json())
# file.write(mol.json())
with open(os.path.join(ref_path, filename) + ".ket", "r") as file:
ket_ref = file.read()
ket = mol.json()
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