1.15 Functional Groups

Functional group removal remains at the heart of the Filter algorithm. Filter's filter files include functional groups that fall into several categories including: reactive or labile groups, undesirable groups, generally acceptable groups, protecting groups, and user-derived groups. While reasonable defaults are provided for each functional group in all of the categories, it is unusual to find an experienced computational or medicinal chemist who agrees with all of the default values. We strongly encourage you to examine the filter file at least once during your initial use and either reassure yourself that the default values are reasonable or develop a custom filter file of your own design. The filter files contain only functional group names. If there is any confusion regarding the definitions, please refer to the appendix for documentation of examples of each group.

				FILTER Database preparation Property calculation

				FILTER Database preparation Property calculation