Code

Cyclodextrin fixes#42

Code

Merged

davidlmobley merged 12 commits intosamplchallenges:mastersamplchallenges/SAMPL7:masterfrom slochower:cyclodextrin-fixesslochower/SAMPL7:cyclodextrin-fixesCopy head branch name to clipboardSep 27, 2019

+5,656-5,406

Commits

Commits on Sep 26, 2019

• Update host table with new charges

  slochower

  committed
  cf278d8

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• Added missing charge of -2 on MGLab23 and adding missing charge -1 on MGLab24

  slochower

  committed
  1f70bee

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• Added missing charge of -2 on MGLab23 and adding missing charge -1 on MGLab24

  slochower

  committed
  8bbcfa3

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• MGLab29 does not correspond to a known structure, it was a duplicate of MGLab34

  slochower

  committed
  7590332

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• Fix UNK residue in the middle of βCD

  slochower

  committed
  f45eee4

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• Update MGLab_23.cdx and MGLab_24.cdx with correct charge state

  slochower

  committed
  e1c0d31

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• Fix UNK residue in the middle of βCD

  slochower

  committed
  3e1b615

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• Rebuild and minimize side chain which previously had incorrect connectivity

  slochower

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  9586802

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• Update structures with correct atom names, atom types, charge state

  slochower

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  875becf

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• Remake SDF files based on updated MOL2 files

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  1c924b5

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• MGLab 19 → MGLab 29, and neutral

  slochower

  committed
  6953951

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• Fix table ordering

  slochower

  committed
  3afe800

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