Method is deprecated in C++.

6-membered pyridinium nH -> nH+, but 5-membered rings are OK.

As suggested by Roger Sayle, add "fail quickly" as we check the cutoff.
If x^2 or x^2+y^2 is bey...

TODO: revisit aromaticity calculation for P atoms.

Updated to match PDB documentation..
http://www.wwpdb.org/documentation/format32/sect4.html

Hat...

Now aromatizes azulene (by allowing 7-membered rings to be aromatic)
Better handles fulvene by p...

Test case suggested by David van der Spoel and patch inspired by
Paul van Maaren. Added some add...

NULL check in OBUnitCell::FillUnitCell

mopacformat: Skip Tv line in optimized structure

Remove executable bit from the files

Update mopacformat.cpp

The translation vector cleanup is no longer needed.

The format of the output file changed subtly. Should fix bug
PR#891 at least for Cartesians.

Changes are solely due to multi-fragment SMILES.

Make sure when a SMILES has multiple fragments ().().() to
canonicalize each fragment and then s...

ifdef for eigen3 in eqeq partial charges

Gamessformat updates

Wrap also at spaces in values if present, e.g., IFZMAT(1) array can have
spaces separating coord...

Final Confab fixes:

1. Add docs to confabreport format
2. Make sure that the 'r' option works

Patch contributed by Roger Sayle via e-mail list.

Improvements to Python setup.py

Change the python bindings package name back to 'openbabel', but make clear in the Python README...

Fix some other scan coverity reports

Fix several small errors as determined by the Coverity scan.

Add a sensible fallback if pkg-config fails to locate the Open Babel include and library directo...

The setup.py build and install commands run a number of subcommands, including build_ext, which ...

- Convert README to restructuredtext format so it displays correctly on PyPI
- Update email addr...

One potential NULL dereference, but mostly checks for return values
from SMARTS calls.

Remove unused pointer value

Fixes defect reported by Coverity Scan. The value of pdef is no longer required here now that pl...

Fix garbage plugin strings bug with libc++

Added a charge function

With libc++, using OBDefine to load descriptors from plugindefines.txt would result in some plug...

Bug found via Clang static analysis checker.

Small EQeq fix

Rewrote setup.py so that it can independentley install python bindings. ...

Patch from Roger to fix CONECT record output

build CSharp bindings in SOURCE_DIR

Patch from Roger to enable Mol file support for atom classes

Fix compilation for MSVC 2013

With this patch, MOL files now read in atom class information (3rd from final column in atom bloc...

Test case:
obabel -:CS(=O)(=O)C -opdb
Before:
CONECT 1 2
CONECT 2 1 3 4 5
CO...

Initial commit for EQeq crystal charge equilibration method

Fix skipping molecules while using OBConversion::Read() method

Reduced footprint of 3D ipython rendering

Fix compile problem due to use of FastRotorSearch without Eigen

Run through python with

```
eqeq = pybel.ob.OBChargeModel_FindType("eqeq")
eqeq.ComputeCharges(...

Move OBForceField::FastRotorSearch from confsearch.cpp to forcefield.cpp as it does not depend on...

Use this method in OBBuilder for spiro ring detection rather than
OBMol::Separate() since it's m...

Start Continuous Integration testing with Travis-ci.org

Add .travis.yml file for travis-ci.org

Speed 5 = build only
Speed 4 = build + FF cleanup
Speed 3 = build + cleanup + fast conformer sea...

FF-based methods wouldn't actually perform any work. Now actually
do the conformer searching wit...

Should be significantly faster than the WeightedRotorSearch.
Full evaluation will be performed i...

Interactive 3D IPython Rendering