DGHYD
From Rizzo_Lab
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The following files contain small molecules in MOL2 format consisting of 460 neutral compounds, 42 polyatomic ions, and 11 monatomic ions as described in Rizzo et al. JCTC 2006 2 (1), 128-139 [1]
Note: The experimental values for several compounds have been corrected since publication and have been updated in the MOL2 file headers and Supplementary Information.
Charge Model | Filename |
---|---|
AM1-BCC (N=502) | supporting.am1bcc.mol2 |
AM1-CM2 (N=502) | supporting.am1cm2.mol2 |
CHELPG (N=502) | supporting.chelpg.mol2 |
Gasteiger (N=502) | supporting.gast.mol2 |
MMFF94 (N=502) | supporting.mmff94.mol2 |
MSK (N=502) | supporting.msk.mol2 |
PM3-CM2 (N=502) | supporting.pm3cm2.mol2 |
RESP (N=502) | supporting.resp.mol2 |
Monoatomics (N=11) | supporting.monoatomics.mol2 |
Supplementary Information | 2014.11.20.supporting_for_web.revised.pdf |
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