[Open Babel] mutate residue

in advance for any suggestions you can provide,   -- Prashanth Athri-- Ridiculously easy VDI. With Citrix VDI-in-a-Box, you don't need a complex infrastructure or vast IT resources to deliver seamless, secure access

[Open Babel] OBAlign/ Eigen

t something about SCANDIR Test failing during configuration). Thanks in advance for any suggestions,-- Prashanth Athri -- Special Offer-- Download ArcSight Logger for FREE (a $49 USD value)! Finally, a world-class log managem

[Open Babel] converting to gr96, bug?

When I convert to gr96 (gromos), all distance are off by a factor -- the molecule is expanded. I think this might be because Gromos uses nanometers as its units (not anstroms), Babel is probably not factoring this in? Or maybe I am missing something. Thanks, -- Prashanth Athri

[Open Babel] OBRotor

not in the torValues list. Thanks very much for any suggestions, I would appreciate it. Best wishes,-- Prashanth Athri -- Increase Visibility of Your 3D Game App & Earn a Chance To Win $500! Tap into the largest

[Open Babel] OBConformerSearch - setting constraints

Hello, I am trying to set up the new OBConformerSearch for a small peptide. I was wondering if there is a way to set up constraints that can be used when OBConformerSearch generates candidate solutions for the GA. Specifically, I would like to set up 3 pairs of dihedrals that I know to be symme

[Open Babel] Modify a molecule

a chemically correct molecule). Something in those lines. In advance --Thanks very much for your help! Rgds, Prashanth -- Prashanth Athri -- This SF.net email is sponsored by Sprint What will you do first with EVO, the

[Open Babel] newbie compiling problems

Dear List, I just downloaded and installed OpenBabel locally (non-root) and set $PATH and $LD_LIBRARY_PATH as per instructions. When I try to compile the example code: #include #include int main () {} With the command: g++ -Wall -L/home/athri/openbabel-2.2.3/src/.libs/ -I/home/athri/openba

[Open Babel] newbie compiling issues

Dear List, I just downloaded and installed OpenBabel locally (non-root) and set $PATH and $LD_LIBRARY_PATH as per instructions. When I try to compile the example code: #include #include int main () {} With the command: g++ -Wall -L/home/athri/openbabel-2.2.3/src/.libs/ -I/home/athri/open

[Open Babel] Interface to BOOST graph library

ich API or tools within OpenBabel does this? And if there is documentation available that describes this? I want to be able to generate a graph representation  of molecules and convert that to 3D (and reverse). Thanks in advance, -- Prashanth Athri Ecole Polytechnique Federale Lausanne S