QM Dataset for MBIS Partial Charges
Training set for DASH partial charges
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Author / Producer
Date
2023-05-24
Publication Type
Dataset
ETH Bibliography
yes
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Data
Abstract
This data set contains 341'811 molecules with elements from the organic set (C, H, N, O, P, S, Cl, Br, I, F) and a molecular weight of up to 500 g/mol with a large diversity in Morgan Fingerprints r=2 (MF2). For each molecule three conformations are available.
MBIS charges were calculated using Psi4 with a TPSSh functional and a def2-TZVP basis set in a implicit solvent (chloroform) with the PCM model. The charges are saved for each conformer as a properties and are seperated by a "|" in the .sdf file.
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Editor
Contributors
Contact person: Riniker, Sereina
Data collector: Lehner, Marc
Data collector : Katzberger, Paul
Project leader: Riniker, Sereina
Research group: Riniker, Sereina
Book title
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Pages / Article No.
Publisher
ETH Zurich
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Geographic location
Date collected
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Organisational unit
09458 - Riniker, Sereina Z. / Riniker, Sereina Z.