MolProp TK

Provides a customizable framework for molecular property calculation geared towards enabling database filtering. MolProp TK was developed to remove all compounds that should not be suggested to a medicinal chemist as a potential hit. The criteria for passing or failing a given molecule fall into three categories: (i) its physical properties such as molecular weight or bioavailability, (ii) the atomic and functional group content, and (iii) the molecular graph topology.