General discussion

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Topics (1202)
Replies Last Post Views
how to copy a ligand into a new OBMol by Yun Ding
0
by Yun Ding
ligand conformation search by Albert
3
by Torsten Sachse
error in using Convert() function to generate fastsearch index file (C++ code) by duanbaogen
0
by duanbaogen
different result between using Tanimoto() function through C++ API and using babel program in command line by duanbaogen
3
by duanbaogen
multiple structures CIF file by Éric Germaneau
2
by Éric Germaneau
Segmentation fault whenever call function OBRotor::CalcTorsion(coor) by Negelis
0
by Negelis
Re: Regarding to installation by CHAO-JUNG LIU
0
by CHAO-JUNG LIU
Segmentation fault by Mezei, Mihaly
1
by Geoff Hutchison
Re: pybel.write() produces truncated pdbqt? (R. K. Belew) by Torsten Sachse
5
by rikb
pybel.write() produces truncated pdbqt? by rikb
0
by rikb
Necessary steps before minimization by adel
1
by susanrey
atom types force field by Osvaldo Martin-2
2
by Osvaldo Martin-2
HBA1 calculation and L5 filtering in babel program by duanbaogen
0
by duanbaogen
Re: [Avogadro-Discuss] Question about CAS numbers by Geoffrey Hutchison-3
1
by Craig James-2
approved.sdf by Fabian Glaser
0
by Fabian Glaser
Atom types depend on the input file format by Nicolas Cheron
2
by Nicolas Cheron
Intramolecular Hydrogen bond detection by scott_m
1
by annndrey
Build problems on CentOS cluster by Eric Smoll
1
by Jeff Janes
Partial charge on OSX system by Guoyi Li
3
by David Hall
dll-files by Magnus Norrby
1
by Igor Filippov
Multiple files conversion by AE
5
by Dimitri Maziuk
GAFF in Open Babel by Nicolas Cheron
4
by Geoff Hutchison
Can't initialize function 'match_substruct'; The second argument is null when to execute match_substruct() function in mychem.0.9.2 by duanbaogen
1
by Fredrik Wallner
Does a identical molecule has the same fingerprint when generating fingerprint FP2 from two dataset ? by kwang
4
by kwang
SDF to PDB; CONECT issue by John Degenstein
1
by Noel O'Boyle
Python Bindings by michael tro
1
by Noel O'Boyle
generating SMARTS from mol2 files by Per Jr. Greisen
1
by Stefano Forli
Python SWIG interface - Memory Leak in the OBRotor object by Henrique M. Cezar
0
by Henrique M. Cezar
openbabel-python-1.8.py27.exe, No Python installation found in the registry by Jean-Marc Nuzillard
1
by Noel O'Boyle
regarding obfit and babel by Per Jr. Greisen
0
by Per Jr. Greisen
Re: OpenBabel-discuss Digest, Vol 109, Issue 2 by Yoel
1
by Yoel
Cannot convert file : babel runs indefinitely by Achira Maloo
0
by Achira Maloo
perl api by GeoffWoof
8
by GeoffWoof
obabel -L conformer by Eric Smoll
2
by mwojcikowski
Not reading CHG from mol file by Ellen Swann
0
by Ellen Swann
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