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openchemlib-utils

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openchemlib-utils - npm Package Versions

1345
10

6.0.0

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cheminfo-bot
published 6.0.0 •

Changelog

Source

6.0.0 (2024-06-22)

⚠ BREAKING CHANGES

  • hose codes changed in order to embed query features including aromaticity, nb H and cycle size.

Features

  • hose codes changed in order to embed query features including aromaticity, nb H and cycle size. (811cc25)
cheminfo-bot
published 5.21.1 •

Changelog

Source

5.21.1 (2024-05-22)

Bug Fixes

  • do not contaminate idCode in MoleculeDB when empty molecule (9fb307f)
cheminfo-bot
published 5.21.0 •

Changelog

Source

5.21.0 (2024-05-22)

Features

  • add option allowEmptyMolecule in MoleculesDB (3739662)
cheminfo-bot
published 5.20.0 •

Changelog

Source

5.20.0 (2024-05-21)

Features

  • give possibility to configure TopicMolecule to set the maxNbAtoms (88d501c)

Bug Fixes

cheminfo-bot
published 5.19.1 •

Changelog

Source

5.19.1 (2024-05-14)

Bug Fixes

  • TopicMolecule path was not correctly dealing with hydrogens (11f1e61)
cheminfo-bot
published 5.19.0 •

Changelog

Source

5.19.0 (2024-05-14)

Features

  • add getHoseFragment on TopicMolecule (455b646)
  • getAllAtomsPaths (ee15078)
cheminfo-bot
published 5.18.0 •

Changelog

Source

5.18.0 (2024-05-08)

Features

  • Option to specify hose codes min / maxSphereSize in TopicMolecule (8e75bd5)
cheminfo-bot
published 5.17.0 •

Changelog

Source

5.17.0 (2024-05-04)

Features

  • add attachedHydrogens in diaIDsAndInfo (e90034c)
cheminfo-bot
published 5.16.3 •

Changelog

Source

5.16.3 (2024-04-16)

Bug Fixes

cheminfo-bot
published 5.16.2 •

Changelog

Source

5.16.2 (2024-04-16)

Bug Fixes

  • getUnsaturation deals correctly with empty molecules (no MF) (8851d62)