Open Babel

openbabel:confab

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  2. lp:openbabel
  3. confab
Last commit made on 2013-04-28
Get this branch:
git clone -b confab https://git.launchpad.net/openbabel

Branch merges

Branch information

Name:
confab
Repository:
lp:openbabel

Recent commits

9194a9b... by baoilleach

Add confabreport output format used to replace 'calcrmsd' executable in original Confab. Tidy up opconfab code, and suppress writing out of the original molecule.

21921ce... by baoilleach

Turn confab into an Op.

ed8433e... by baoilleach

Add basic test for QCP align.

402dac0... by baoilleach

Remove confsearch.h. Unused.

be7fee3... by baoilleach

* Force Forcefield setup always. IsSetupNeeded() fails silently in some cases

a2f763e... by baoilleach

Porting commits from the original Confab:

torlib.txt, rotor.cpp:
* Using Graph Symmetry, remove symmetrical torsions.
* Reduce the torsions by incorporating graph symmetry. Note that torlib.txt trumps this in the case of CX3 where X is a halide

cd9ae89... by baoilleach

Merge branch 'confab' of https://github.com/cowsandmilk/openbabel into confab

ae05604... by Geoff Hutchison <email address hidden>

Change output flag to avoid stomping on 'm' option.

Avoids error messages from OBConversion about the override
of the 'm' output flag.

8c59b50... by Geoff Hutchison <email address hidden>

Ignore .pyc, .pyo, etc. from python testing.

d5a231e... by Chris Morley <email address hidden>

GUI with wxWidgets not using std streams

Link errors with Visual Studio which may have been moving to VC10 or
wxWidgets 2.9.2. Fixed by compiling wxWidgets with wxUSE_STD_IOSTREAM=0,
and replacing wxStreamToTextRedirector() in OBGUI.cpp.