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' object has no attribute 'backend' #2

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aminemosbah opened this issue Dec 26, 2019 · 1 comment
Open

' object has no attribute 'backend' #2

aminemosbah opened this issue Dec 26, 2019 · 1 comment

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@aminemosbah
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when i try to run the cod on collab here it cames

AttributeError Traceback (most recent call last)
in ()
1 pipeline = vs(n_cpu=8)
2 # Load ligands from a mol2 file
----> 3 pipeline.load_ligands('mol2', '/content/oddt/jcheminf/ampc/actives_final.mol2.gz')
4 # Filter ligands by weight and solubility
5 pipeline.apply_filter('150 < mol.molwt < 350')

/content/oddt/oddt/virtualscreening.py in load_ligands(self, fmt, ligands_file, **kwargs)
104
105 """
--> 106 if fmt == 'mol2' and oddt.toolkit.backend == 'ob':
107 if 'opt' in kwargs:
108 kwargs['opt']['c'] = None

AttributeError: 'NoneType' object has no attribute 'backe

@mwojcikowski
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You have to install at least one backend (openbabel or rdkit)

conda install -c conda-forge openbabel
conda install -c conda-forge rdkit

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