I wanted to know which fingerprints should be used to calculate tanimoto
coefficients of small molecules like methane,ethane etc..plz help
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T , 2011-12-21 01:00 -0500, Geoffrey Hutchison rakstīja:
> This e-mail has been long delayed. As 2011 draws to a close, Open Babel
> is over 10 years old! At this point, it's used by over 40 open source
> projects, downloaded over 200,000 times, and been used in over 400
> academic papers. And of c
On Wed, Dec 21, 2011 at 10:16 AM, Marcus D. Hanwell
wrote:
> The SBIR gives us a couple of years to really engineer the components
> needed for cross-platform open chemistry. What we develop will be
> released under permissive licenses, such as the 3-clause BSD license,
> and developed in the open
> IMHO, OBv3 goals have been set some time ago and many of them are completed
> now, so its completion
> should be pursued first since its easier and faster to work with the
> existing code, especially when most of the functionality is already
> there. That should be v3. MolCore could come later a
T , 2011-12-21 14:04 -0500, Geoffrey Hutchison rakstīja:
> > IMHO, OBv3 goals have been set some time ago and many of them are completed
> > now, so its completion
> > should be pursued first since its easier and faster to work with the
> > existing code, especially when most of the functionality
Hello
I just installed OpenBabel 2.3.1 on my windows vista and tried to
call OpenBabel 2.3.1 from a java project.
When I tested OpenBabel's java sample: OBTest.java, I met the following problem.
If I put OBTest.class in a same directory with openbabel.jar and DLL files, the
sample worked w
I believe your question is answered in
scripts/java/README -
If you get the output "Benzene has 0 atoms", you need to preload the
OpenBabel
library as follows:
$ LD_PRELOAD=$OB_LIBDIR/libopenbabel.so $JAVA_HOME/bin/java OBTest
Best regards,
Igor
On Wed, 2011-12-21 at 15:12 -0500, BLizzard R
Hello,
How are formal charges assigned in a molecule? I can't seem to find the
code other than setPartialCharge and getPartialCharge accessors.
Thanks,
- Eric
--
Write once. Port to many.
Get the SDK and tools to simplif
Works on me on Win7. The Open Babel install directory should already
be on the PATH (test by typing "obabel" at a command prompt):
C:\Temp>echo %PATH%
C:\Windows;;C:\Program Files (x86)\OpenBabel-2.3.1;etc. etc. etc.
C:\Temp>set CLASSPATH=C:\Program Files (x86)\OpenBabel-2.3.1\openbabel.jar
C:\T
Hi
Thank you for your mail.
I had already confirmed PATH and set CLASSPATH before I compiled and executed.
thanks
Alex
- Original Message -
From: Noel O'Boyle
To: BLizzard R
Cc: "openbabel-discuss@lists.sourceforge.net"
Sent: Wednesday, December 21, 2011 3:49 PM
Subject: Re: [Open
> How are formal charges assigned in a molecule? I can't seem to find the code
> other than setPartialCharge and getPartialCharge accessors.
Formal charges or partial charges? Formal charges are, by default, assigned by
a format, or at the moment, by the Gasteiger partial charge assignment
oper
Formal charges for Gasteiger partial charge assignment. typer.cpp seems to
indicate that it assigns formal charges but I couldn't find the specific
line..
On Wed, Dec 21, 2011 at 8:55 PM, Geoff Hutchison
wrote:
> > How are formal charges assigned in a molecule? I can't seem to find the
> code oth
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