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#1183 Support monomer templates import from KET-format #1259

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#1183 Support monomer templates import from KET-format #1259

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93a8a40
monomer templates
even1024 Sep 4, 2023
c4ca476
clang fix
even1024 Sep 4, 2023
59824a4
clang fix
even1024 Sep 4, 2023
a360013
clang fix
even1024 Sep 4, 2023
0d62864
monomer templates
even1024 Sep 8, 2023
1d12fcb
monomer templates
even1024 Sep 8, 2023
11e42f3
clang fix
even1024 Sep 8, 2023
766febe
clang fix
even1024 Sep 8, 2023
b8cb5c9
monomer templates
even1024 Sep 8, 2023
5a33208
monomer templates
even1024 Sep 8, 2023
6ff012d
fix formatting
even1024 Sep 8, 2023
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6 changes: 6 additions & 0 deletions api/tests/integration/ref/formats/ket_to_mol.py.out
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Original file line number Diff line number Diff line change
@@ -1,4 +1,10 @@
*** KET to MOL ***
all_templates.ket:SUCCEED
chem.ket:SUCCEED
cysteine.ket:SUCCEED
dcysteine.ket:SUCCEED
dthymine.ket:SUCCEED
suplabel.ket:SUCCEED
thymine.ket:SUCCEED
empty_apid.ket:SUCCEED
ket-reaction-arrow.ket:SUCCEED
6 changes: 6 additions & 0 deletions api/tests/integration/ref/formats/mol_to_ket.py.out
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Original file line number Diff line number Diff line change
Expand Up @@ -3,5 +3,11 @@
1046-imp_hydrogen.ket:SUCCEED
SgroupDifferent.ket:SUCCEED
atropisomer.ket:SUCCEED
chem.ket:SUCCEED
cysteine.ket:SUCCEED
dcysteine.ket:SUCCEED
dthymine.ket:SUCCEED
monomerTemplates.ket:SUCCEED
non_atrop.ket:SUCCEED
suplabel.ket:SUCCEED
thymine.ket:SUCCEED
18 changes: 16 additions & 2 deletions api/tests/integration/tests/formats/ket_to_mol.py
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Original file line number Diff line number Diff line change
Expand Up @@ -17,21 +17,33 @@ def find_diff(a, b):
indigo = Indigo()
indigo.setOption("json-saving-pretty", True)
indigo.setOption("molfile-saving-skip-date", True)
indigo.setOption("molfile-saving-mode", "3000")

print("*** KET to MOL ***")

root = joinPathPy("molecules/", __file__)
ref_path = joinPathPy("ref/", __file__)
root_rea = joinPathPy("reactions/", __file__)

files = ["suplabel"]
files = [
"suplabel",
"cysteine",
"dcysteine",
"thymine",
"dthymine",
"chem",
"all_templates",
]

files.sort()
for filename in files:
mol = indigo.loadMoleculeFromFile(os.path.join(root, filename + ".ket"))
ket = mol.molfile()
# with open(os.path.join(ref_path, filename) + ".mol", "w") as file:
# file.write(ket)

with open(os.path.join(ref_path, filename) + ".mol", "r") as file:
ket_ref = file.read()
ket = mol.molfile()
diff = find_diff(ket_ref, ket)
if not diff:
print(filename + ".ket:SUCCEED")
Expand All @@ -42,6 +54,8 @@ def find_diff(a, b):
files = ["ket-reaction-arrow", "empty_apid"]

files.sort()
indigo.setOption("molfile-saving-mode", "2000")

for filename in files:
rc = indigo.loadReactionFromFile(os.path.join(root_rea, filename + ".ket"))
ket = rc.rxnfile()
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6 changes: 6 additions & 0 deletions api/tests/integration/tests/formats/mol_to_ket.py
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Original file line number Diff line number Diff line change
Expand Up @@ -30,6 +30,12 @@ def find_diff(a, b):
"suplabel",
"atropisomer",
"non_atrop",
"monomerTemplates",
"cysteine",
"dcysteine",
"thymine",
"dthymine",
"chem",
]

files.sort()
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