This helps match some files which do not provide full HM notation
or fall back to symmetry match...

Enable static building with eigen3

Fix typo in mol.h

also, reduce warnings for static builds

aoforce files are generated from vibrational analyses with TurboMole.

Add new ops plug-in changecell: add/change cell during conversion

DL_POLY format plugin will read cell information now.

Support for MDFF format added: http://code.google.com/p/mdff/

Fix normal mode parsing in molden format

This fixes a bug in the parsing of the normal modes in the Molden format
where the parser would ...

Compute vibration intensities for VASP format

setup.py now 2/3 compatible

Use averaged bond order corrections from Pyykko and Atsumi 2009.

Add a threshold to single fragment scaling

Parse HND1 etc atoms in DUD-E

Fix a performance problem with parsing PDB files that have overlapping

fragments in them. Since the fragments overlap, ConnectTheDots adds a
ton of bonds, most of whic...

fragments in them. Since the fragments overlap, ConnectTheDots adds a
ton of bonds, most of whic...

Dock 3.7 receptor files contain HND1 etc atoms, parse them correctly.

The vibration intensities are not explicitely present in VASP output but
can be computed from th...

STL-like iterator protocol for vector3

Add CO2H to superatom.txt

I note that CO2H is in osra, just in spelling.txt instead of superatom

Providing iterator and const_iterator typedefs as well as begin() and
end() methods allow using ...

Fix normal mode parsing in Gaussian format

Identify frequencies with header

In the VASP format, frequency parsing was done until tokenization
returned less than two element...

This fixes a bug in the parsing of normal modes in the Gaussian format
where values in a single ...

Define bit 44 in MACCS.txt

As suggested by Andrew Dalke [http://www.dalkescientific.com/writings/diary/archive/2014/10/17/m...

CIFFormat::ReadMolecule now defaults to mmCIFFormat::ReadMolecule

Round 2: Updated IPython rendering

mmCIF reading now saves atom labels (like CIF reading)

orcaformat reads now also the UVvis and CD spectra

Added SVG output option for all atoms explicitly declared

XTCFormat::ReadMolecule() used to pass a pointer to the storage of a local
std::vector to OBMol:...

Improved mmCIF reading

Improve compilation on Visual Studio 2013

Change cout to obErrorLog in cifformat

Instead of a specific `v` option for the CIF format to show verbose debug messages, instead use ...

Set cmake policy CMP0042 to continue old behaviour

Slight modifications from previous versions, but likely better
overall, since they're systematic...

Only allow single bonds to ring sulfurs, e.g., methylene-dithioles.
Aromaticity detection will a...

Maximum gradient for convergenece is 0.1. No interface for changing (yet).
Also switch conformer...

Different atoms could be transformed to the same symmetry spot.
The simplest solution seemed to ...

Also add a DABCO template.

Conformer searches that perform a geometry optimization before
calculating the energy or RMSD to...

Allow disordered options for obgen

Added explicit spaces in output lines of MOL2 to avoid field overflowing...

inside an aromatic ring.

Make MMFF94 the default force field for everything (about time)
A variety of other minor fixes.

Deal properly with multiple molecules with multi-line properties.

per discussion on the list under "obabel: Converting sdf with multi-line properties" and
suggest...

Suppress cout in CIF format unless verbose option set

Bigfix: Do not include header for DiverseConfGen if Eigen isn't present....

Fix use of & instead of && in "if" statement.

new formats - orca output files and extended xyz files

First import of exyz file format (extended xyz format)