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.