On 10/12/2011 15:55, AKHILA wrote:
> Am new to the concept of fingerprints..I would like to know wich finger
> prints of the 3 types present in openbabel should be used if i want the
> fingerprints of small molecules like methane,ethane etc.
You haven't said what you wanted the fingerprints for. T
You haven't included the whole molecule - the bonds are missing. Try
again. It would be better to attach files rather than pasting ttext into
emails to avoid corruption.
Chris
On 12/12/2011 10:01, Jochen Schreiber wrote:
> Hello,
>
> sry i havnt seen the posts.
>
> Here is the head output from
Am new to the concept of fingerprints..I would like to know wich finger
prints of the 3 types present in openbabel should be used if i want the
fingerprints of small molecules like methane,ethane etc..It would be of real
help,Thank you.
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Hello,
sry i havnt seen the posts.
Here is the head output from the join.txt:
1
OpenBabel1208222D
31 30 0 0 0 0 0 0 0 0999 V2000
2.86600.75000. O 0 0 0 0 0
2.8660 -2.25000. O 0 0 0 0 0
2. -0.75000. O 0 0 0 0 0
3
