openbabel-devel

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Topics (1054)
Replies Last Post Views
Proposal for a modern C++ codebase by Ryushiro Sugehara
10
by Craig James-2
Let's add some tests by Noel O'Boyle
0
by Noel O'Boyle
Strange behavior when finding forcefields (Python) by Stefano Forli
5
by Noel O'Boyle
1H-tetrazole and 2H-tetrazole by Paul van Maaren
1
by Noel O'Boyle
I installed open babel 2.3.90, but I still can't import pybel by Yujie
10
by David Hall
Ring Conformers by Geoff Hutchison
2
by David Hall
No module named pybel by Yujie
0
by Yujie
Is obconformer the same as confab ? by David van der Spoel
1
by David Hall
Mol2 atom number restriction by Nicholas.Browning
6
by Reinis Danne
[PATCH] Fix build with gcc-5.x by Dominik 'Rathann' Mi...
4
by Geoff Hutchison
[PATCH] Fix build with swig-3.0.x by Dominik 'Rathann' Mi...
1
by David Hall
Generating symmetry number for a molecule by David van der Spoel
3
by Geoff Hutchison
Library Generation & Stereo-isomer Enumeration by Geoff Hutchison
2
by Geoff Hutchison
Pyrrole SMARTS by Eva Lacy
8
by David van der Spoel
Google Summer of Code by Geoff Hutchison
1
by Noel O'Boyle
Ring Zero in IMPVAL by Eva Lacy
0
by Eva Lacy
IMPVAL by Eva Lacy
2
by Eva Lacy
Missing OpenBabel Plugins by Eva Lacy
3
by Eva Lacy
pip install git+https://github.com/openbabel/openbabel by Patrick Fuller
0
by Patrick Fuller
High memory usage when converting to PNG by Ernst-Georg Schmid-2
3
by Noel O'Boyle
Hydrogen-only InChIs by vamin
1
by Noel O'Boyle
one discrepancy between developer version of open babel and the stable version in atom types by Mohammad Mehdi Ghahr...
6
by Mohammad Mehdi Ghahr...
CIF vs mmCIF Parsing by Patrick Fuller
3
by Patrick Fuller
openbabel obenergy error with atomtype by Mohammad Mehdi Ghahr...
0
by Mohammad Mehdi Ghahr...
Error in number of bonds by Mohammad Mehdi Ghahr...
1
by David Hall
error while transforming an sdf file and minimizing structures by ashika
0
by ashika
minimization with solvent continuum model. by ashika
1
by Geoff Hutchison
VASP format and FillUnitCell problem by Kirill Okhotnikov
1
by Geoff Hutchison
Creating a release off of master branch by Ed Kohlwey
7
by Ed Kohlwey
rotor test fails on AArch64 architecture by Marcin Juszkiewicz
9
by Geoff Hutchison
[PATCH] Fix use-after-free in xtcformat by Tomáš Trnka
0
by Tomáš Trnka
Distance based screening for bonds in ConnectTheDots fails for phosphorus in lipids by Casper Steinmann
0
by Casper Steinmann
Depiction of aromatic compounds by Tim Vandermeersch
1
by Geoff Hutchison
aromatic compounds by david.lagorce
0
by david.lagorce
More multi-fragment canonical SMILES tests by Tim Vandermeersch
2
by Tim Vandermeersch
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