openchemlib - npm Package Versions

8.2.0 (2023-01-25)

Features

• add new CANONIZER static options (bd2eca1)

Bug Fixes

• add getAtomicNoFromLabel second argument (8aa1268)
• correct and expose all static parameters of JSMolecule (81d7361)

8.1.0 (2023-01-04)

Features

• expose ReactionEncoder to encode / decode a reaction as a string (0d645c3)
• expose Reactor (5eb1c26)
• expose Transformer (e88d2b4)
• update OCL to v2022.10.2 (64b7d9a)
• update OCL to v2022.12.4 (#146) (8511629)

8.0.1 (2022-08-15)

Bug Fixes

• inverted red/blue colors in editor (d8d25a3)

8.0.0 (2022-08-15)

⚠ BREAKING CHANGES

This release updates OpenChemLib to the latest version 2022.8.1. There were a lot of changes since the last update and some of them are breaking. Here's a list of the changes we were able to identify (but there may be more):

• The setAtomQueryFeature and getAtomQueryFeatures methods were removed from the Molecule class because they now return a long in Java.
• The addRing, addRingToAtom and addRingToBond methods of the Molecule class now take one additional parameter, called bondLength.
• The showSymmetryDiastereotopic and showSymmetryEnantiotopic depictor options were removed.
• The value of computed 3D coordinates may change.
• Generated conformers may be different (in quantity and their coordinates).
• It is no longer possible to change ring size in the atom query features dialog of the editor.

We also removed support for Node.js 12. It's still possible that the library works on this version, but it is no longer tested in CI.

Features

• update GWT to version 2.10 (9eed1ef)
• update OpenChemLib to v2022.8.1 (1ac3899)
• Added the following new depictor options (all boolean): showSymmetryStereoHeterotopicity, showSymmetryAny, noColorOnESRAndCIP, noImplicitHydrogen, and drawBondsInGray.

7.5.0 (2022-08-09)

Features

• expose CanonizerUtil (#131) (ef7a873)

Bug Fixes

• README link to documentation (77dfc46)
• types: coordinates can be omitted from fromIDCode (636a73b)

7.4.3 (2021-10-02)

Bug Fixes

• fromIDCode: pass coordinates option to the IDCodeParser (0b8775e)

7.4.2 (2021-08-05)

Bug Fixes

• addImplicitHydrogens on 'Cl' (f2cf71f)

7.4.1 (2021-07-27)

Bug Fixes

• addImplicitHydrogens for NH3 (9e9c353)
• publish projet on Zenodo (e94ebb7)

7.4.0 (2021-03-24)

Features

• expose a "getOCL" method on public classes (1879045)

7.3.0 (2021-01-04)

Features

• update OCL to version 2020.12.1 (bb9c07d)