StereoMolGraph: Stereochemistry-Aware Molecular and Reaction Graphs

Digital Science - Figshare2026-03-27 更新80

Node-feature sets for building molecular graphs.

Three feature sets, with 18 features (from Pafnucy), 8 features (from KDEEP) and 13 features (from GraphBAR) respectively, were considered in this study. The names and data types of these features are

Figshare2025-05-09 更新20

Node-feature sets for building molecular graphs.

分子图表示

计算化学建模

Three feature sets, with 18 features (from Pafnucy), 8 features (from KDEEP) and 13 features (from GraphBAR) respectively, were considered in this study. The names and data types of these features are

NIAID Data Ecosystem10

StereoMolGraph: Stereochemistry-Aware Molecular and Reaction Graphs

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