Is there an example or thorough demonstration of oddt usage?

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Amit Kumar Mishra

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Nov 14, 2023, 7:29:09 AM11/14/23
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I am particularly interested in PLECscore. Documentations mention methods but don't consist of much information about it's usage and value in the arguments.
I was basically trying to use `gen_training_data` method but facing issues in getting appropriate value for the argument `pdbbind_dir`.
```
----> 1 model.gen_training_data(pdbbind_dir='/content/oddt/tests/data/pdbbind')

2 frames

/usr/local/lib/python3.10/dist-packages/oddt/scoring/functions/PLECscore.py in gen_training_data(self, pdbbind_dir, pdbbind_versions, home_dir, use_proteins)
    133         self.descriptor_generator.shape = MAX_HASH_VALUE
    134
--> 135         super(PLECscore, self)._gen_pdbbind_desc(
    136             pdbbind_dir=pdbbind_dir,
    137             pdbbind_versions=pdbbind_versions,

/usr/local/lib/python3.10/dist-packages/oddt/scoring/__init__.py in _gen_pdbbind_desc(self, pdbbind_dir, pdbbind_versions, desc_path, include_general_set, use_proteins, **kwargs)
     92         df = None
     93         for pdbbind_version in pdbbind_versions:
---> 94             p = pdbbind('%s/v%i/' % (pdbbind_dir, pdbbind_version),
     95                         version=pdbbind_version,
     96                         opt=opt)

/usr/local/lib/python3.10/dist-packages/oddt/datasets.py in __init__(self, home, version, default_set, opt)
     83                                                  self._set_act[pdbind_set]))
     84         if len(self.sets) == 0:
---> 85             raise Exception('There is no PDBbind set availabe')
     86
     87     @property

Exception: There is no PDBbind set availabe
```
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