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oddt / jcheminf

Code snippets included in JChemInf Article
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' object has no attribute 'backend' #2

Open aminemosbah opened 4 years ago

aminemosbah commented 4 years ago

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 commented 4 years ago

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

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