Re: [OpenBabel-scripting] [Open Babel] How to compare two OBBitVec instances with openbabel.py ?

[Noel O'B. <bao...@gm...>]

(Moved to openbabel-scripting)

You should compare the bits that are set. Pybel makes this easy (look
at calcfp() in pybel.py to see what's happening):

>>> mol = pybel.readstring("smi", "CCCC")
>>> mol.calcfp()
<pybel.Fingerprint object at 0x013EAD10>
>>> mol.calcfp().bits
[261, 385, 671]
>>> mol_b = pybel.readstring("smi", "CCCCC")
>>> mol_b.calcfp().bits
[261, 385, 671, 985]

If you convert both lists to a set, you can check whether they are identical.

- Noel

openbabel-scripting <ope...@li...>

2009/6/22 Mingyue Zheng <my...@ma...>:
> Hi all,
>  I'd like to compare two OBBitVec instances using the following script:
>
> #!/usr/bin/env python
> import openbabel
> bv1=openbabel.OBBitVec()
> bv2=openbabel.OBBitVec()
> ...
> if bv1==bv2:
>        ...
> ...
>
> However, since the OBBitVec class wrapped in openbabel.py has no definition for the __eq__() or __ne__() operations, I assume that "bv1==bv2" comparison will compare these two class instances by their physical address, which is not what I want.
>
> Is here anybody has a solution to this issue? Any comments would be appreciated.
>
> Regards,
> 9thNight
>
>
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