Intelligent-Drug-Discovery-Lab/MolGenBench: release_v1

作者：Duanhua Cao, Zhehuan Fan · 发表于：Zenodo (CERN European Organization for Nuclear Research) · 年份：2026 · DOI：10.5281/zenodo.21757787 · 研究领域：Computer science、Programming language、Engineering

What's Changed refactor Interaction and hit rate calculation by @HShokaku in https://github.com/Intelligent-Drug-Discovery-Lab/MolGenBench/pull/1 Update metric calculation and add Aggregator for results report by @HShokaku in https://github.com/Intelligent-Drug-Discovery-Lab/MolGenBench/pull/2 Update scaffold hit rate and TAScore calculation, fix minor bugs by @HShokaku in https://github.com/Intelligent-Drug-Discovery-Lab/MolGenBench/pull/4 save hit rediscovery detailed summary by @HShokaku in https://github.com/Intelligent-Drug-Discovery-Lab/MolGenBench/pull/5 Update multiprocess for Evaluator by @HShokaku in https://github.com/Intelligent-Drug-Discovery-Lab/MolGenBench/pull/6 minor bug fix by @HShokaku in https://github.com/Intelligent-Drug-Discovery-Lab/MolGenBench/pull/7 minor bug fix by @HShokaku in https://github.com/Intelligent-Drug-Discovery-Lab/MolGenBench/pull/8 add param for fixStereoFrom3D by @HShokaku in https://github.com/Intelligent-Drug-Discovery-Lab/MolGenBench/pull/9 Skip empty sdf file to prevent raising error, fix some minor bugs by @HShokaku in https://github.com/Intelligent-Drug-Discovery-Lab/MolGenBench/pull/11 update environment configuration by @HShokaku in https://github.com/Intelligent-Drug-Discovery-Lab/MolGenBench/pull/12 Fzh dev by @HShokaku in https://github.com/Intelligent-Drug-Discovery-Lab/MolGenBench/pull/13 fix minor bugs in vina_docking by @HShokaku in https://github.com/Intelligent-Drug-Discovery-Lab/MolGenBench/pull/15 minor fix by @HSho...