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Bonds not being set up properly in renumberAtoms #317

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greglandrum opened this issue Aug 25, 2014 · 0 comments
Closed

Bonds not being set up properly in renumberAtoms #317

greglandrum opened this issue Aug 25, 2014 · 0 comments
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In [23]: m = Chem.MolFromSmiles('C1ONS1')

In [24]: l = list(range(4))

In [25]: random.seed(42)

In [26]: random.shuffle(l)

In [27]: l
Out[27]: [1, 3, 0, 2]

In [28]: nm = Chem.RenumberAtoms(m,l)

In [29]: nm.HasSubstructMatch(m)
Out[29]: False

In [30]: nm.Debug()
Atoms:
    0 8 O chg: 0  deg: 2 exp: 2 imp: 0 hyb: 4 arom?: 0 chi: 0
    1 16 S chg: 0  deg: 2 exp: 2 imp: 0 hyb: 4 arom?: 0 chi: 0
    2 6 C chg: 0  deg: 2 exp: 2 imp: 2 hyb: 4 arom?: 0 chi: 0
    3 7 N chg: 0  deg: 2 exp: 2 imp: 1 hyb: 4 arom?: 0 chi: 0
Bonds:
    0 2->0 order: 1 conj?: 0 aromatic?: 0
    1 0->3 order: 1 conj?: 0 aromatic?: 0
    2 3->1 order: 1 conj?: 0 aromatic?: 0
    3 1->2 order: 1 conj?: 0 aromatic?: 0
@greglandrum greglandrum added this to the 2014_09_1 milestone Aug 25, 2014
@greglandrum greglandrum self-assigned this Aug 25, 2014
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