That's easy.
Step one: babel xxx.smi xxx.fpt -xh -xfFP2
[Step two: convert hex in xxx.fpt to an int (in python, we can use
"int(each_byte,16)")
Step three: int to binary] Or just hex to binary
2012/10/17 Chris Morley <c.mor...@gaseq.co.uk>
> On 17/10/2012 02:32, 蓝鱼在嘴里 wrote:
> > Hi,all,
> > I know openbabel can generate four kinds of fingerprints,each has an
> > original
> > fragement library.If I just want to code a molecule's fingerprint use 0
> > or 1 bit to
> > represent a fragament exist in the molecule or not,how can I do this? Is
> > there
> > algorithms for this job?
>
> To specify a particular fragment of a molecule you need to use SMARTS
> http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html . Edit the
> file patterns.txt, which is really just a list of SMARTS patterns, to
> define each bit in the fingerprint (you don't have to define all the
> bits). This will produce a customized FP3 fingerprint.
>
> It is also possible to specify the number of occurrences of a chemical
> feature in a molecule. The data file format is a little more
> complicated, see MACCS.txt for an example.
>
> Chris
>
>
>
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