MolProp TK 2.4.7¶
Minor bug fixes¶
The
pains_pre_aminal1
rule has been removed from the PAINS filter. The SMARTS for the rule was incorrectly defined and was overly general. The rulespains_basic_amine1
,pains_basic_amine2
, andpains_basic_amine3
cover the same general structural classes in a more precise manner. A SMARTS issue with thepains_basic_amine3
, uncovered after removing thepains_pre_aminal1
rule, has also been corrected.