This is a minor bug-fix release for BROOD v1.1. This release includes a handful of fixes to bugs that have been reported over the past three months. Several of the most important bugs related to the -ET flag. We strongly recommend that anyone using electrostatic similarity should upgrade to this new version.
- Fixed major bug that caused molecules in the queryAnalog.build hitlist to be disconnected fragments when the -ET flag was true.
- Fixed bug that allowed the electrostatic Tanimoto to still include the attachment score.
- Fixed bug that failed to include the total electrostatic Tanimoto score to be recorded in the report file, even when all the components were present.
- Added explicit hydrogens to the entire rebuilt molecule when the -build flag is used with 3D input.
- Removed fragmented partial charges on fragments and built molecules before they are written as output.
- Fixed counting error for the number of warnings reported in the information and log files.
- Categorized and ordered the appearance of parameters in the auto-help.