Data and Workflows for "Beyond Single-Method Molecular Embedding: Consensus 2D-to-3D Generation across 33,715 Bioactive Compounds"

Name: Data and Workflows for "Beyond Single-Method Molecular Embedding: Consensus 2D-to-3D Generation across 33,715 Bioactive Compounds"
Creator: Zenodo
Published: 2026-08-19T07:56:06+08:00

Zenodo2026-08-19 更新2026-08-20 收录

数据链接：

https://zenodo.org/doi/10.5281/zenodo.22008751 数据链接链接失效反馈

官方服务：

资源简介：

Complete benchmark dataset, automation scripts, execution logs, and 3D conformer archives for the study "Beyond Single-Method Molecular Embedding: Consensus 2D-to-3D Generation across 33,715 Bioactive Compounds". Includes MMFF94s single-point energy calculation logs (energy.txt), raw structure archives (mols.zip) across 8 evaluated pipelines (HyperChem, OpenBabel, RDKit, Schrödinger, Spartan), the central statistical benchmarking framework (stat.py), master output logs (stat.log), and the extracted lowest-energy consensus dataset (optims/).

提供机构：

Zenodo

创建时间：

2026-08-19