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
- 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.