openchemlib-utils - npm Package Versions

4.0.0 (2023-08-06)

⚠ BREAKING CHANGES

• replace getHosesAndInfoFromMolfile and getHoseCodesAndDiastereotopicIDs by getHoseCodesAndInfo

Features

• replace getHosesAndInfoFromMolfile and getHoseCodesAndDiastereotopicIDs by getHoseCodesAndInfo (a3bc686)

3.1.0 (2023-08-02)

Features

• add method getHosesAndInfoFromMolfile (3d5a25a)

Bug Fixes

• getHoseCodes shares code with getHoseCodesForAtoms (e037133)
• nodejs workflow (18532b0)
• recalculate helper after makeRacemic (3cf35a8)

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)

2.9.0 (2023-07-26)

Features

• add getProperties (073c67e)
• get em and charge for products (#59) (9eb9788)

Bug Fixes

• do not add undefined property in search result (a7aa4af)

2.8.0 (2023-07-25)

Features

• add appendEntries (801f284)
• add getCharge (0ea8f66)
• allow to search by smarts (9800ad9)

2.7.1 (2023-07-18)

Bug Fixes

• test case check if works when needToBeCharged is not defined (9897cc8)

2.7.0 (2023-07-17)

Features

• add prop in applyReactions to groupTreesByProducts (#52) (dd8e62d)

2.6.0 (2023-07-13)

Features

• add getAtoms method (822d7b2)

2.5.0 (2023-07-12)

Features

• add nbLabileH (b1a090c)

2.4.0 (2023-02-13)

Features

• getAtomFeatures allows to specify sphere (43068ae)

Bug Fixes

• applyReaction should not return oclReaction internal object (10dadc7)