Hi Bing,
import pybel
mol = pybel.readstring("smi", "CC(=O)Cl")
print mol.calcfp("FP2").bits
# [18, 220, 329, 330, 624, 671]
So 6 bits are set. Bit number 18, 220, etc. Hopefully you can figure
out the rest. Look at the Pybel code if you're interested on how this
was done.
- Noel
On 1 June 2010 13:25, bxiong <[email protected]> wrote:
> Dear all:
> I want to calculate the fingerprint of a mol using the default FP2
> algorithm and output it as a string contains only 0 (means not set) or 1
> (means set on). through cehck the c++ source code, I get lost in those
> functions. And could not find a function to convert folded fingerprint to
> such 01 string. could you tell me how to do it in python script? Thanks in
> advance!
>
>
> Bing
>
>
> 2010-06-01
> ________________________________
> bxiong
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