Electrostatic Properties of a number of flexible molecules derived from a number of charge models
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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: MBIS (derived from QM HF/6-31G* calcs), RESP (derived from QM HF/6-31G* calcs), EspalomaCharge, AM1BCC. In addtion, QM dipoles and ESPs are calculated at the HF/6-31G* level of theory.
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Zenodo创建时间：
2025-07-02
