SMART Molecular Descriptors

An open-source Python package for generation of SMART probe pockets and calculation of molecular descriptors.

SMART Molecular Descriptors GitHub

Publications

Miller, B. R.; Cammarota, R. C; Sigman, M. A Python Package for the Generation of Cavity-Specific Steric Molecular Descriptors and Applications to Diverse Systems. ChemRxiv. 2024. 10.26434/chemrxiv-2024-gk1bp