POSIT 1.0.1

February 2012

Major Bug Fixes

  • In some rare cases the -mcs flag could cause a portion of the posed ligand to be fixed in space while the rest was optimized correctly, this causes very bad geometry molecules that can score very well. POSIT has been fixed to optimize the whole molecule in such cases.

Minor Bug Fixes

  • The version numbers for make_pose_receptor and combine_receptors were being incorrectly output in the OpenEye Banner, this has been updated to reflect the correct POSIT version.

Minor Features

  • -outputall flag has been added to send all computed output to the file specified by -out, -outcomplexes or -outreceptors. It as a shortcut for:

    -minInitialTanimotoCombo 0.0 -minTanimotoCombo 0.0 -minProbability 0.0 \
      -allowedClashes allclashes
  • if any of the input receptors has a clashing ligand, a warning will be output and POSIT will be set to accept clashes of the same severity as the receptor ligand.

  • POSIT can now stream output specified by the -out switch to stdout using the

    command line switch -out .sdf or -out .oeb