AnaCaldaruse/fragment_septop: Initial release for manuscript submission
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资源简介：
This Zenodo record contains the structural files, simulation input files, experimental results, computational results and analysis scripts used in the manuscript “Efficient binding affinity estimation for fragment-based compounds using a separated topologies approach.” These materials provide all data required to reproduce the free energy calculations and analyses described in this study. This record corresponds to the GitHub release v1.0.0 of the fragment_septop repository.
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Zenodo创建时间：
2025-12-02
