On 14/02/2013 08:49, Saulė G. wrote:
> Dear Sir or Madam,
> I am using your products for a fast search of molecule in
> DB//Crystallography Open Database ( http://www.crystallography.net/ ) .
> I am using fingerprints and i really need to know
> what means each bit. Is this information anywhere or
Dear Sir or Madam,
I am using your products for a fast search of molecule in DB* *Crystallography
Open Database ( http://www.crystallography.net/ ) . I am using fingerprints
and i really need to know
what means each bit. Is this information anywhere or could you tell me this?
Looking forward to yo
Am Sonntag, den 13.05.2012, 20:34 -0700 schrieb sandeep:
> hello evryone,
>
> How FP4 and MACCS fingerprints differ from each other ?
The underlying substructures are different.
Please see: http://openbabel.org/wiki/Tutorial:Fingerprints
Kind regards,
Bjoern
> --
> View this message in
hello evryone,
How FP4 and MACCS fingerprints differ from each other ?
--
View this message in context:
http://forums.openbabel.org/fingerprints-tp4631411.html
Sent from the General discussion mailing list archive at Nabble.com.
-
Hi,
The code instantiates a Conversion object before searching for
Fingerprint types. Adding an extra OBConversion instantiation did not
change anything.
I have also used 'strace' to follow the problem and I did not find any
error (the openbabel libraries are correctly loaded).
Any hints on how
On Nov 17, 2011, at 1:22 PM, Andrew Dalke wrote:
> # In Open Babel 2.3.0, OBConversion() must be called before trying to
> # find any plugin. This was not needed in earlier releases.
> ob.OBConversion()
There's a patch under discussion that would eliminate this for 2.4. Basically,
we switched f
Hi Jérôme,
> It seems that the fingerprints are not loading like before.
I had a similar problem with OB 2.3 support in chemfp. Here's
the comment from the code:
# In Open Babel 2.3.0, OBConversion() must be called before trying to
# find any plugin. This was not needed in earlier releases.
ob
Hi,
I'm currently working on Mychem, and in particular, the support of Open
Babel 2.3.0. It seems that the fingerprints are not loading like before.
Here is a code example:
[...]
string instring(molecule);
string fpType(type);
istringstream inStream(instring);
char *fpStruct = NULL;
uns
Hi Everyone, In fingerprinting babel -L fingerprints I found
patterns.txt and SMARTS_intelligand.txt,Could you please let me the command to
be used to eliminate the undesired functional groups like halides or aldehydes.
ThanksVinay
_
