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
-ETflag 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
-buildflag 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.