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AQME 1.4.0
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@jvalegre jvalegre released this 01 Dec 17:34
· 505 commits to master since this release
1.4.0
050af88
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Learn about vigilant mode.
  • Fixed a bug in the automated charge detector for metal complexes
  • Adapted CREST workflows to work with metal templates
  • Refactored utils and rearrange files to meet code analyzer standards
  • The mol object that CREST uses as input now comes from the RDKit conformer generator (otherwise, metal templates aren't applied and stereochemistry information might be lost)
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