richlewis42 /
scikit-chem
| Total Complexity | 9 |
| Total Lines | 69 |
| Duplicated Lines | 0 % |
| 1 | #! /usr/bin/env python |
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| 16 | class Bond(rdkit.Chem.rdchem.Bond, ChemicalObject): |
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| 17 | |||
| 18 | """ |
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| 19 | Class representing a chemical bond in scikit-chem. |
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| 20 | |||
| 21 | """ |
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| 22 | |||
| 23 | @property |
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| 24 | def order(self): |
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| 25 | |||
| 26 | """ |
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| 27 | The order of the bond. |
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| 28 | |||
| 29 | Parameters |
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| 30 | ---------- |
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| 31 | |||
| 32 | None |
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| 33 | |||
| 34 | Returns |
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| 35 | ------- |
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| 36 | |||
| 37 | bond :int |
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| 38 | |||
| 39 | """ |
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| 40 | |||
| 41 | return self.GetBondTypeAsDouble() |
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| 42 | |||
| 43 | @order.setter |
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| 44 | def order(self, value): |
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| 45 | |||
| 46 | """ Set the order of the bond. Not implemented.""" |
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| 47 | |||
| 48 | raise NotImplementedError |
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| 49 | |||
| 50 | @property |
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| 51 | def atoms(self): |
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| 52 | |||
| 53 | """ Return an iterable of the atoms involved in the bond. """ |
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| 54 | |||
| 55 | return [Atom.from_super(self.GetBeginAtom()), Atom.from_super(self.GetEndAtom())] |
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| 56 | |||
| 57 | @atoms.setter |
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| 58 | def atoms(self, value): |
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| 59 | |||
| 60 | """ Set the atoms of the molecule. Not implemented. """ |
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| 61 | |||
| 62 | raise NotImplementedError |
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| 63 | |||
| 64 | def draw(self): |
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| 65 | |||
| 66 | """ Draw the bond inline. """ |
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| 67 | |||
| 68 | return '{}{}{}'.format(self.atoms[0].element, \ |
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| 69 | '-' if self.order == 1 else self.GetSmarts(), \ |
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| 70 | self.atoms[0].element) |
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| 71 | |||
| 72 | def to_dict(self): |
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| 73 | |||
| 74 | """ Convert to a dictionary representation. """ |
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| 75 | |||
| 76 | return {"b": self.GetBeginAtomIdx(), "e": self.GetEndAtomIdx(), "o": self.order} |
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| 77 | |||
| 78 | def __repr__(self): |
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| 79 | return '<{klass} type="{bond}" at {address}>'.format(klass=self.__class__.__name__, \ |
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| 80 | bond=self.draw(), \ |
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| 81 | address=hex(id(self))) |
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| 82 | |||
| 83 | def __str__(self): |
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| 84 | return self.draw() |
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| 85 |
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