On Thu, Jul 5, 2012 at 3:06 AM, 蓝鱼在嘴里 <807409...@qq.com> wrote:
> Hello，
> I want to understand the fingerprint type of FP2 in Openbabel,where can I
> find the information?For example,"0616<670>",I know which fragment it
> represents,but for "0 6 5 6 5 6 1 6 <936>",I do not know.So where can I
> find the instruction.
> If there is someone know,please tell me.Thanks!
>
The bits in a fingerprint don't represent anything specifically. Certain
features in a molecule will cause a particular bit to be set (you can go
from features to bits), but you can't go the reverse direction (bits to
features). Any particular bit can theoretically represent thousands of
different features.
For a general introduction to fingerprints, see the Daylight Theory Manual:
http://www.daylight.com/dayhtml/doc/theory/theory.finger.html
Another resource is "Cheminformatics 101: Similarity" from eMolecules:
http://www.emolecules.com/doc/cheminformatics-101-molecular-similarity.php
FP2 is a slight varient of the general principles discussed in the Daylight
Manual:
http://openbabel.org/wiki/FP2
Craig
>
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