BROOD 0.9.b2ΒΆ

January 2006

This beta release of the bioisostere program includes several significant improvements despite coming soon after the first beta release. Most importantly, this release fixes a licensing bug, a best-overlay bug, an RMS sorting bug, and a hydrogen placement bug in the fragment library. New features include, improved sampling for fragments with a single attachment point and more complete SDTag data.

Release Notes:

  1. Improved sampling and initial orientation of fragments with a single attachment point.

  2. Incorporated color score file into the application.

  3. Improved proton placement in the fragment library.

  4. SDTag data now includes all the scores of a fragment.

  5. Fixed RMS sorting bug.

  6. Fixed best-overlay NaN bug.

  7. Resolved internal licensing problems.

  8. Improved documentation of attachment point representation in SMILES and SDF file formats.