Electrostatic Properties of a number of flexible molecules derived from wb97x/def2-tzpp- and NAGL-MBIS charges
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资源简介：
This datasets contains FDA drugs with up to 10 conformers per molecule generated using rdkits ETKDGv3 method. The charge models contained in this set are:https://github.com/cole-group/nagl-mbis
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Zenodo创建时间：
2025-07-03
