General discussion

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Topics (1264)
Replies Last Post Views
Error on reading ChemDraw CDX file format by Chong Hak Chae-2
0
by Chong Hak Chae-2
cif to pdb by user_openbabel
3
by Geoff Hutchison
Isomer generator by xh s
2
by Jean-Marc Nuzillard
A question about random seed in openbabel by Sergey Sosnin
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by Sergey Sosnin
Support information by Kohulan Rajan
3
by Kohulan Rajan
SMARTS question by Gravestock David GBJ...
8
by Noel O'Boyle
distorted rings with obminimize -ff GAFF by Eiso AB-2
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by David van der Spoel
obfit question by 宋堃
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by 宋堃
Conformer Search vs. Conformer Generation by kcpearce
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by kcpearce
rmsd problem by 宋堃
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by Geoff Hutchison
Maintaining cis/trans after fragmentation by Sam Tonddast-Navaei
11
by Sam Tonddast-Navaei
Batch minimization of ligands by ishan
6
by Dimitri Maziuk
Monte Carlo Conformer Search by kcpearce
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by kcpearce
Pybel Installation by Om
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by Om
pybel installation problem on windows (64bits) machine by Julee Adesara
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by Noel O'Boyle
And fit for fifa 17 coins by fifadelia
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by fifadelia
Re: add hydrogens appropriate for pH by Chris Swain
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by Geoff Hutchison
Unrealistic qtpie and qeq charges by EARLEY, CLARKE
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by EARLEY, CLARKE
Unrealistic qeq and qtpie charges by EARLEY, CLARKE
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by EARLEY, CLARKE
Problem installing Pybel & OpenBabel 2.41. on Windows by RichardMR
2
by Noel O'Boyle
strange behavior with OpenBabel::OBResidueAtomIter with big residue by ivan.petit
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by ivan.petit
error with complin by Mohammad Goodarzi
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by Fredrik Wallner
Dear all, QEq partial charge predicts all zero value. Any suggestions ? by peter308
1
by Geoff Hutchison
OBConversion in Open Babel version 2.4.1 by Jördis-Ann Schüler
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by Geoff Hutchison
g++ can't find "openbabel/obconversion.h" by James Johnson
4
by Dimitri Maziuk
add hydrogens appropriate for pH by Chris Swain
8
by Stefano Forli
Build a pdb molecule. problem to provide the atoms name by ivan.petit
1
by David Hall
MOPAC by Chris Swain
5
by Chris Swain
Problems on InChI to IKnChIkey conversions by Peter Fischer
0
by Peter Fischer
CMake error by Luis Fernando Cofas ...
2
by Eiso AB-2
OpenMP in a C++ code with Openbabel by Nicolas Cheron
5
by Dimitri Maziuk
status of OBDotNet by Dan Field
1
by Geoff Hutchison
Compiling OpenBabel 2.4.x - Errors in OBGUI.cpp by John Todd
5
by John Todd
How to get the hydrogen atom to show in front of the bromine atom by shanghongqiang@gmail...
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by shanghongqiang@gmail...
[Pybel, make3d, .mol] Why is there no "make2D()", and why can't I just "flatten()" a mol file? by T V
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by Noel O'Boyle
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