SP3A2C #32
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SP3A2C #32
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philopon
requested changes
Apr 25, 2018
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| # Based on the code from https://github.com/rdkit/rdkit/blob/master/Contrib/PBF/pbf.py | |||
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Where is SP3A2C?
Please tell me article, book or other resorce.
| def __str__(self): | ||
| return self.__class__.__name__ | ||
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| def __init__(self, type="PBF"): |
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__init__ function is needless.
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| def test_SP3A2C(): | ||
| m = Chem.MolFromSmiles('O=C(CC#N)N1CCC[C@H](C1)Nc1ccnc(n1)-c1cnc2ccc(cn12)C#N') | ||
| yield assert_almost_equal, SP3A2C()(m), 0.833, 2 |
| class SP3A2C(Descriptor): | ||
| r"""SP3A2C descriptor. | ||
| """ | ||
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please add __slots__ = () attribute
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and add since = "1.1.0" attribute, please (it is used preset versionning in current develop branch).
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