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Topics (1170)
Replies Last Post Views
Question for open babel by Sawatdee SeeGame
5
by Nathan Pimental
PDB to SMILES by azeif
1
by Geoff Hutchison
How do you keep "comment-type" information ? (from an SDF file) by ashika
2
by Phil Evans
Unit of Forces Returned by GetForces() by sebastiandohm
0
by sebastiandohm
Examples of Openbabel fast substructure searching by Mark Forster-2
4
by Fredrik Wallner
alternative FF? by Albert
1
by Geoff Hutchison
Problem in converting a PDB file to MOL2 by Alexandre Fassio
22
by Alexandre Fassio
atom names stripped in OBminimize by Bennion, Brian
1
by Ling Chan
error compiling openbabel by Osvaldo Martin-2
1
by Noel O'Boyle
HELP about -k option by 张强
0
by 张强
splitting molecule file - the hard case by Filip Stefaniak
4
by Filip Stefaniak
why forcefielduff correct angles when calculate energy? by Mozzie
2
by Mozzie
Flagging Potential Aggregators by Chris Swain
0
by Chris Swain
Fast Search Indexing Not Working by Wallace Chan
4
by Wallace Chan
Results from Fastsearch by Chris Swain
0
by Chris Swain
use align in pybel by Torsten Sachse
0
by Torsten Sachse
use align in pybel by Yun Ding
0
by Yun Ding
Endless run for a particular SMILES by Sebastien Moretti
2
by Geoff Hutchison
'Canonicalizing' by Nathan Pimental
2
by Nathan Pimental
Generating all-by-all Tanimoto similarity scores in Microsoft GUI by seanph16
6
by Matthew Baumgartner
3D sdf file generation fails by Kai Bittermann
0
by Kai Bittermann
Error while using OBDotNet dll by Pranav Thakur
8
by Pradeep Kumar Verma
error instaling by Inês Ferreira
1
by Torsten Sachse
UFF fails to reproduce correct dihedral angle for biphenyl by Charlie M
0
by Charlie M
Small bug: Single atom xyz to gro results in segmentation fault by Eric Smoll
1
by Torsten Sachse
Determination of partial charges - no difference between force fields? by Torsten Sachse
3
by Torsten Sachse
Pybel descriptors by Stefano Forli
0
by Stefano Forli
Re: how to copy a ligand into a new OBMol (Yun Ding) by Torsten Sachse
2
by Torsten Sachse
Regarding Query in ISMILE by Vikram Gharge
1
by Pascal Muller-3
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
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