StereoMolGraph: Stereochemistry-Aware Molecular and Reaction Graphs

Digital Science - Figshare2026-03-27 更新80

StereoMolGraph: Stereochemistry-Aware Molecular and Reaction Graphs

Conventional molecular graphs are often unable to reliably encode stereochemistry, especially for symmetric molecules, nontetrahedral centers, and transition states. To overcome this, we present Stere

Figshare2026-03-27 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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