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Backmerge: #2312 - Export of ambiguous monomers doesn't work (error a…
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…ppears) to any export format (even to SVG/PNG) except KET (#2530)
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AliaksandrDziarkach authored Oct 8, 2024
1 parent 95f3fea commit b36c635
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Showing 11 changed files with 637 additions and 7 deletions.
10 changes: 10 additions & 0 deletions api/tests/integration/ref/formats/ket_ambiguous_export.py.out
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Test mol v2000
molecule: Ambiguous monomer cannot be transform to SGroup.
Test mol v3000
molfile saver: Ambiguous monomer cannot be saved to molfile.
Test cdxml
molecule: Ambiguous monomer cannot be transform to SGroup.
Test cml
molecule: Ambiguous monomer cannot be transform to SGroup.
Test smiles
*
53 changes: 53 additions & 0 deletions api/tests/integration/tests/formats/ket_ambiguous_export.py
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import difflib
import os
import sys


def find_diff(a, b):
return "\n".join(difflib.unified_diff(a.splitlines(), b.splitlines()))


sys.path.append(
os.path.normpath(
os.path.join(os.path.abspath(__file__), "..", "..", "..", "common")
)
)
from env_indigo import ( # noqa
Indigo,
IndigoException,
getIndigoExceptionText,
joinPathPy,
)

indigo = Indigo()

root = joinPathPy("molecules/macro/", __file__)

mol = indigo.loadMoleculeFromFile(os.path.join(root, "ambiguous.ket"))
print("Test mol v2000")
try:
indigo.setOption("molfile-saving-mode", "2000")
print(mol.molfile())
except IndigoException as e:
print(getIndigoExceptionText(e))
print("Test mol v3000")
try:
indigo.setOption("molfile-saving-mode", "3000")
print(mol.molfile())
except IndigoException as e:
print(getIndigoExceptionText(e))
print("Test cdxml")
try:
print(mol.cdxml())
except IndigoException as e:
print(getIndigoExceptionText(e))
print("Test cml")
try:
print(mol.cml())
except IndigoException as e:
print(getIndigoExceptionText(e))
print("Test smiles")
try:
print(mol.smiles())
except IndigoException as e:
print(getIndigoExceptionText(e))
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