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.

Bug fixes

  • 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.

Other changes

  • 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.