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add test for ring detection (in progress)
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@diogomart
diogomart committed May 4, 2022
1 parent a7c17fa commit 3e21ed0
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31 changes: 31 additions & 0 deletions test/ring_detection_test.py
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from meeko import MoleculePreparation
from rdkit import Chem
import pathlib

num_cycle_breaks = {
"adamantane": None,
"adamantane-stretched": None,
"cubane": None,
"oxabicyclo-2-2-2-octane": None,
"tricycle-6-5-5": None,
"tricycle-6-5-6": None,
"tricycle-6-5-6_B": None,
"tricycle-6-7-7": None,
}
workdir = pathlib.Path(__file__)
filenames = {name: str(workdir.parents[0] / "small_cycle_data" / ("%s.sdf" % name)) for name in num_cycle_breaks}
mk_prep = MoleculePreparation() #keep_equivalent_rings=True)

def run(molname):
filename = filenames[molname]
mol = Chem.MolFromMolFile(filename, removeHs=False)
mk_prep.prepare(mol)
setup = mk_prep.setup
print(molname)
for ring in setup.rings:
print("len=%d" % len(ring), ring)
print()

def test_all():
for molname in num_cycle_breaks:
run(molname)
61 changes: 61 additions & 0 deletions test/small_cycle_data/adamantane-stretched.sdf
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59 changes: 59 additions & 0 deletions test/small_cycle_data/adamantane.sdf
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41 changes: 41 additions & 0 deletions test/small_cycle_data/cubane.sdf
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46 changes: 46 additions & 0 deletions test/small_cycle_data/oxabicyclo-2-2-2-octane.sdf
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67 changes: 67 additions & 0 deletions test/small_cycle_data/tricycle-6-5-5.sdf
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73 changes: 73 additions & 0 deletions test/small_cycle_data/tricycle-6-5-6.sdf
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