v6.0.0

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)

v5.21.1

5.21.1 (2024-05-22)

Bug Fixes

• do not contaminate idCode in MoleculeDB when empty molecule (9fb307f)

v5.21.0

5.21.0 (2024-05-22)

Features

• add option allowEmptyMolecule in MoleculesDB (3739662)

v5.20.0

5.20.0 (2024-05-21)

Features

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

Bug Fixes

• an thiol -> a thiol (a5e001c)

v5.19.1

5.19.1 (2024-05-14)

Bug Fixes

• TopicMolecule path was not correctly dealing with hydrogens (11f1e61)

v5.19.0

5.19.0 (2024-05-14)

Features

• add getHoseFragment on TopicMolecule (455b646)
• getAllAtomsPaths (ee15078)

v5.18.0

5.18.0 (2024-05-08)

Features

• Option to specify hose codes min / maxSphereSize in TopicMolecule (8e75bd5)

v5.17.0

5.17.0 (2024-05-04)

Features

• add attachedHydrogens in diaIDsAndInfo (e90034c)

v5.16.3

5.16.3 (2024-04-16)

Bug Fixes

• DBE hints was inverted (72c263f)

v5.16.2

5.16.2 (2024-04-16)

Bug Fixes

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