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Commits on Mar 23, 2012

• change default values

  ssorgatem

  committedMar 23, 2012
  b531ecf

• add GUI for the unique option

  ssorgatem

  committedMar 23, 2012
  55a7a43

• add unique argument to find_decoys()

  ssorgatem

  committedMar 23, 2012
  4ba950f

• remove unused chunk of code

  ssorgatem

  committedMar 23, 2012
  e6d55a2

Commits on Mar 14, 2012

• fix an error when no decoys are found

  ssorgatem

  committedMar 14, 2012
  45142bb

Commits on Mar 12, 2012

• more accurate counting of found decoys

  ssorgatem

  committedMar 12, 2012
  7c18aa3

• fix quote misplacing

  ssorgatem

  committedMar 12, 2012
  d209d52

Commits on Mar 11, 2012

• use OpenBabel built-in HBA2 and HBD descriptors (do not reinvent the wheel)

  ssorgatem

  committedMar 11, 2012
  7f17c9b

• added more descriptive prints

  ssorgatem

  committedMar 11, 2012
  ab37ca4

• calculate canonical smiles only once per molecule

  ssorgatem

  committedMar 11, 2012
  8127212

• fix logfile path display

  ssorgatem

  committedMar 11, 2012
  0ac912c

• deduplicate fp adds to the fp set

  ssorgatem

  committedMar 11, 2012
  e9ceb89

• fix search stopping criteria: stop if all ligand sets are complete

  ssorgatem

  committedMar 11, 2012
  834ec2c

Commits on Mar 9, 2012

• fix two different bugs wich caused a molecule to be written more than once in a file

  ssorgatem

  committedMar 9, 2012
  35732df

Commits on Mar 8, 2012

• use variables for version number in log file

  ssorgatem

  committedMar 8, 2012
  6f69b84

• fix a typo in the log file

  ssorgatem

  committedMar 8, 2012
  4325bda

Commits on Mar 6, 2012

• lower Qt version requirements, now below 4.6

  ssorgatem

  committedMar 6, 2012
  d77c44e

• removed unused files

  ssorgatem

  committedMar 6, 2012
  647835e

• Merge branch 'rpm' into 1.0

  ssorgatem

  committedMar 6, 2012
  c642d85

• avoid a unicode conversion error

  ssorgatem

  committedMar 6, 2012
  f72dce5

• rpm installs in Fedora16

  ssorgatem

  committedMar 6, 2012
  5bb9127

Commits on Mar 5, 2012

• add rpm packaging

  ssorgatem

  committedMar 5, 2012
  165207a

Commits on Mar 1, 2012

• Reimplemented the build scripts, now in a single python script; started RPM work

  ssorgatem

  committedMar 1, 2012
  fd5275e

Commits on Feb 27, 2012

• bump revision number to 1.1

  ssorgatem

  committedFeb 27, 2012
  3d4b68a

• Backport save decoys to file as they're found, store only their fps and inchikeys in ram

  ssorgatem

  committedFeb 27, 2012
  30a668a

• Backport a fix for a bug that accepted duplicate molecules from known decoy molecules files

  ssorgatem

  committedFeb 27, 2012
  ba31c45

Commits on Dec 21, 2011

• use local config files for PI

  ssorgatem

  committedDec 21, 2011
  b2ee45c

Commits on Dec 20, 2011

• include LICENSE and RELEASE_NOTES files in pyinstaller package

  ssorgatem

  committedDec 20, 2011
  3996121

• add LD_LIBRARY_PATH

  ssorgatem

  committedDec 20, 2011
  03fbdfc

• forgot to export the PYTHONPATH

  ssorgatem

  committedDec 20, 2011
  5709249

• actually fix e13d175

  ssorgatem

  committedDec 20, 2011
  e4fc0f2

• fix pythonpath for custom openbabel

  ssorgatem

  committedDec 20, 2011
  103bc71

• fixed a silly bug in the spec file

  ssorgatem

  committedDec 20, 2011
  ee7fe86

• remove a bashism

  ssorgatem

  committedDec 20, 2011
  e13d175

• added system name to the resulting binary name

  ssorgatem

  committedDec 20, 2011
  22478b5

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