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.
- Improved sampling and initial orientation of fragments with a single attachment point.
- Incorporated color score file into the application.
- Improved proton placement in the fragment library.
- SDTag data now includes all the scores of a fragment.
- Fixed RMS sorting bug.
- Fixed best-overlay NaN bug.
- Resolved internal licensing problems.
- Improved documentation of attachment point representation in SMILES and SDF file formats.