EON 2.2.0¶

Released June 2013

New features¶

The default hitlist format has been changed from sdf to oeb for increased functionality and decreased filesize. The output format is adjustable with the -oformat parameter.
The -spacing parameter has been added. This parameter can be used to adjust the grid spacing of the Zap/PB calculations.
An option has been added to allow hydrogen atoms in -OH, -SH, and amines to take part in conformational sampling. This new option can be enabled via the -sampleHydrogens parameter. By default, hydrogen atoms are not sampled.
Now SD tags are prefixed with EON_. The tags are optional with the -sdTags parameter. Additionally, any existing ROCS tags will not be removed because ROCS and EON tags no longer conflict.

A bug has been fixed where the multiconformer check was being applied to OEB format files. Additionally, the default for -scdbase has been changed from false to true to prevent inadvertent merging of molecules with other file formats.
Warnings have been improved for charging failures.
-writegrid will now write out a grid with the same spacing as the actual Zap/PB calculation. Previously the attached grid had tighter spacing which could lead to confusion.

PVM (parallel virtual machine) is no longer supported. OpenMPI version 1.6 is supported on all platforms. The -mpi_np and -mpi_hostfile flags are now used to run EON in MPI mode. These new flags replace the oempirun script.
This will be the last release to support SuSe 10.