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.
- Added OEGetFractionCsp3, a function for the fraction of carbons that are sp3.
- Added OEGetAromaticRingCount, a function for Frere-Jacques count on aromatic systems.
- 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.