SMARTpy: a Python package for the generation of cavity steric molecular descriptors and applications to diverse systems

2025/01/01 by Beck Miller, Ryan C. Cammarota, Matthew S. Sigman · 1 voice
Chemistry · Engineering · Materials Science · Medicine · #Chemistry #Computer science #Mesoporous Materials and Catalysis #Microbial Natural Products and Biosynthesis #Programming language #Python (programming language) #Stereochemistry #Steric effects #Surface Chemistry and Catalysis

paper · pdf · doi:10.1039/d4dd00329b

openalex publication_date 2025/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06

Abstract

Steric molecular descriptors designed for machine learning (ML) applications are critical for connecting structure–function relationships to mechanistic insight.

Discussions

• SMARTpy: a Python package for the generation of cavity steric molecular descriptors and applications to diverse systems doi.org/10.1039/D4DD... #compchem [bsky, 22 points, 0 comments]

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