MolProp TK 2.1.1

New features

  • Added several halide that are more strict to the fragment filter.
  • Added several rules to remove bad ring systems to the fragment filter.
  • The OEFilter constructor will now OEThrow.Error if a duplicate RULE line is found in the filter file definition.

Note

The proper way to override a RULE line is to use a NEWRULE line.

Minor bug fixes

  • Removing duplicate nitroso and phosphoryl filter file RULES from the default filters.