Hello guys,
i need a fast answer.
Is the similarity search in babel 2D or 3D?
Greetz,
Jochen Schreiber
--
For Developers, A Lot Can Happen In A Second.
Boundary is the first to Know...and Tell You.
Monitor Your
Dear Open Babel users, I'm writing a script to reconstruct a complex of two peptides. I employ OB python interface and also Pybel to make necessary transformations of both peptides, but finally I have to perform energy minimization of the whole complex to avoid bumping of side chains.It seems to
Have you tried H1 + H2? Actually this wasn't working for me in perl, but
it's supposed to be working in Python.
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
W dniu 23 kwietnia 2012 13:52 użytkownik Чугунов Антон
batc...@yandex.runapisał:
Dear Open Babel users,
Fingerprints are 1D therefore similarity search is 1D. To my knowledge there
is no shape similarity search in OB.
The Spectrophore techniques are shape dependent.
http://openbabel.org/docs/current/Fingerprints/spectrophore.html
-Geoff
Hi all,
I am trying to get my head around the tautomer function. Here a few issues,
could you help me getting into touch with Tim, or someone else being able
to help with the tautomerization functionality?
First, the canonical tautomer function is less tautomeric than I would wish
for.
The
I'm (finally) moving to the latest version of OpenBabel. I discovered
that after compiling, the .so version number is still
libopenbabel.so.4 -- the same name as OpenBabel 2.2.x. By my
understanding of .so libraries, this means OpenBabel 2.3.1 is 100% ABI
compatible with code compiled against
On Mon, Apr 23, 2012 at 3:20 PM, Michael Banck mba...@gmx.net wrote:
I'm (finally) moving to the latest version of OpenBabel. I discovered
that after compiling, the .so version number is still
libopenbabel.so.4 -- the same name as OpenBabel 2.2.x. By my
understanding of .so libraries, this
On Mon, Apr 23, 2012 at 03:26:22PM -0700, Craig James wrote:
On Mon, Apr 23, 2012 at 3:20 PM, Michael Banck mba...@gmx.net wrote:
I'm (finally) moving to the latest version of OpenBabel. I discovered
that after compiling, the .so version number is still
libopenbabel.so.4 -- the same name