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Util function to access OE partial charges and WBOs #5

Merged
merged 3 commits into from
Aug 12, 2019
Merged

Util function to access OE partial charges and WBOs #5

merged 3 commits into from
Aug 12, 2019

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ChayaSt
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@ChayaSt ChayaSt commented Aug 9, 2019

This PR adds 2 util function to:

  1. Read an .oeb file to oemols
  2. Generate a dictionary of elements, OE AM1BCC charges and OE AM1 WBOs from a charged OEMol.

@yuanqing-wang yuanqing-wang merged commit 9797dbf into choderalab:master Aug 12, 2019
yuanqing-wang added a commit that referenced this pull request Feb 9, 2020
@yuanqing-wang
Merge pull request #5 from ChayaSt/wbo
251668d 
Util function to access OE partial charges and WBOs
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@ChayaSt @yuanqing-wang