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Table 3 Basic statistics for data in the cross-dataset experiment

From: LAGNet: better electron density prediction for LCAO-based data and drug-like substances

  

full dataset

evaluation subset

 

Dataset

Subset

molecules

conformers

molecules

conformers

comment

Hutchison dataset

Astex

79

759

49

463

 
 

OmagePDB

468

4,663

412

1,248

 
 

OmegaCSD

161

4,378

142

4,238

 

QMugs

QMugs

665,911

1,992,984

100

300

48-52

heavy

atoms

  1. We exclude charged molecules and molecules with P,I from Hutchison dataset. We add 100 molecules from Qmugs that bigger in number of heavy atoms than molecules from Hutchison dataset and nabla2DFT
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Journal of Cheminformatics

ISSN: 1758-2946

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