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Included more test files and test cases, and have created raise for o…
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…bmol's with more than 1 conformer as they cannnot be supported currently
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@lunamorrow
lunamorrow committed Aug 28, 2024
1 parent f95c0ac commit 2ae74d3
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3 changes: 3 additions & 0 deletions mda_openbabel_converter/OpenBabel.py
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Original file line number Diff line number Diff line change
Expand Up @@ -46,6 +46,9 @@ def __init__(self, filename: OBMol, **kwargs):
"""
Converts file to OBMol to AtomGroup
"""
n_conf = filename.NumConformers()
if n_conf > 1:
raise("Reader does not support OBMol's with more than one conformer")
n_atoms = filename.NumAtoms()
coordinates = np.array([
[(coords := atom.GetVector()).GetX(),
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310 changes: 302 additions & 8 deletions mda_openbabel_converter/data/1crn.pdb
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98 changes: 98 additions & 0 deletions mda_openbabel_converter/data/ChEBI_26355.mol
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M END
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