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Published July 31, 2023 | Version v3.0.0
Software Open

cheminfo/openchemlib-utils: v3.0.0

Authors/Creators

  • 1. @zakodium
  • 2. Univalle

Description

3.0.0 (2023-07-31) ⚠ BREAKING CHANGES
  • add ensureHeterotopicChiralBonds and remove addDiastereotopicMissingChirality
Features
  • add ensureHeterotopicChiralBonds and remove addDiastereotopicMissingChirality (c846f5d)
  • add getHoseCodes, fast code to retrieve all the hose codes (dfef04e)
  • fast method to get the list of all the chiral or heterotopic carbons (45c3019)
Bug Fixes
  • add chirality bonds if H are present (0aae9fc)
Documentation
  • replace oclCode by idCode (b3e4b6e)

Files

cheminfo/openchemlib-utils-v3.0.0.zip

Files (1.4 MB)

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md5:37d8beeb600baf1f8aee5be614e9d755
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Additional details

Related works

Is supplement to
https://github.com/cheminfo/openchemlib-utils/tree/v3.0.0 (URL)