MolProp TK 2.4.7¶
Minor bug fixes¶
pains_pre_aminal1rule has been removed from the PAINS filter. The SMARTS for the rule was incorrectly defined and was overly general. The rules
pains_basic_amine3cover the same general structural classes in a more precise manner. A SMARTS issue with the
pains_basic_amine3, uncovered after removing the
pains_pre_aminal1rule, has also been corrected.