OBChiralData. This is much preferable to crashing.

MSMS (Michael Sanner Molecular Surface) calculation program,
contributed by Ugo V...

using namespace std at the top of the file. The compiler only gave an
error for t...

* src/formats/cifformat.cpp: export space group if known.
* src/formats/xml/cdxmlformat.cpp: r...

bonds in SMILES to be aromatic. Also check for ring closures in
ParseComplex.

...

write in bohr. More error checking in write might be needed.

now use OBConformerData to hold the energies.

* include/openbabel/forcefield.h, ...

Partly fixes cmlreadfile error.

improves potential race conditions in multi-threaded client code
(e.g., Avogadro).

OBMol::ConnectTheDots(). Inside a loop, NextBond was called without
checking the ...

warnings from GCC.

* src/kekulize.cpp, src/chains.cpp: Ditto.

gradients -- typo of "kb" instead of "ka."

bugs. Assign pointers to NULL. Addresses bug reported from
Avogaro PR#1897745.

bugs in chains.cpp. Assign pointers to NULL.

* doc/babel.1: Fixed unkown RE macro.

* src/formats/xml/Makefile.am: Only compile cmlformat.cpp if
HAVE_SHARED_POINTER is true

tests. Compares energies and validates gradients. Still appear to
be some small g...

include/openbabel/residue.h: Fixes for compiling with GCC
-pedantic flag, thanks ...

* tests/Makefile.am, files/3d.head.2.cml, tests/cmlreadfile.cpp,
test/wrapper.sh: Add tests f...

gradients. Previous implementation mis-read paper for force
constant.

* ...

* src/formats/Makefile.am, src/formats/Makefile.in: Build rsmi and
MCDL formats.

errors when looking for .so.dSYM files.

* configure.in: Fix bug...should have been $have_boost not $HAVE_BOOST

* configure.in: Only use BOOST for shared_pointer if the GCC4.x
implementation is not available.

prevents people trying to run automated CPAN tests without the
library.

* acinclude.m4: Set "have_boost" to "yes" so I can test it in
configure.in
...

(e.g., dipole moment, transition dipole, etc.)

* acinclude.m4: Just say 'not found' if BOOST not found.
* configure.in: Look fo...

* scripts/openbabel-python.i: Bugfix for "[ 1904345 ] Angle, Pair,
Torsion itera...

functions to set and retrieve values from the grid using just grid
indices. This should become th...

improvements on the way gradients are handled. E_Bond, E_Angle, ...
iterate over ...

convenience functions using vector3 variables. Some more work is
needed and a few extra functions...

Compute when calculating gradients. Remove un-needed angle/oop
code. Problem lies...

configure script.

documentation.

* doc/roundtrip.1: Add missing man page. (More needed for new
...

faster.

function to return a vector of all OBGenericData of a given
type. This has been l...

attribute of the GridData.

for PR#1902640 and wx-config.

file after reading data.

single/double bonds. Still needs more testing.

doing rotor search -- as a long unsigned int.
Remove old derivatives in favor of ...

setting -- implies do not change the dihedral angle.
Some general code cleanups.
...

* src/forcefields/forcefieldghemical.cpp: Remove some rare
divide-by-zero errors...

are too small. (The angle is ill-defined in these cases, so this
is better than r...

Handle multiple sets of atom coordinates in CML.

rotor setting in isolation and use Boltzmann initial weightings.
(*RotorSearch): ...

various bugs (e.g., dummy atoms).

alias records.

formatted cube data without the extra line ending at the end of each
z data set.

and for overly-large movements. Prevents any possible "explosions"
or "disappeari...

error checking to the code. File reading should be more resilient.

Cerius II files. Still needs a bit of debugging, but works fine on
single-molecul...

documentation (and code) for GetOriginVector -- return the minimum
x, y, and z co...

mdlformat.

* src/Makefile.am: Build alias.cpp with main libopenbabel.

typing changes.