Recent Releases of openchemlib
openchemlib - v9.7.0
9.7.0 (2025-08-13)
Features
- update OCL to v2025.8.1 (1dac22c)
- Java
Published by cheminfo-bot 7 months ago
openchemlib - v9.0.0
9.0.0 (2025-04-17)
⚠ BREAKING CHANGES
openchemlibis now exported as an ESM-only package. This doesn't prevent using it from CommonJS (require('openchemlib')), as long as you are using a supported and up to date Node.js version.- The library now exposes only one build. If you were using
openchemlib/minimal,openchemlib/core, oropenchemlib/full, switch back toopenchemlib, which contains everything. - Removed the following classes:
SVGRenderer,StructureEditor, andStructureView. They were using old and deprecated OpenChemLib java APIs.- Instead of the
SVGRenderer,molecule.toSVG()can be used. - Instead of the
StructureEditor, the replacementCanvasEditorcan be used. - Instead of the
StructureView, the replacementCanvasEditorwith thereadOnlyoption can be used.
- Instead of the
- Removed the bundled static resources. This allows to reduce the build size by half.
- Static data can be loaded/registered with these new methods:
OCL.Resources.register,OCL.Resources.registerFromUrl, orOCL.Resources.registerFromNodejs. - These classes require static resources to be registered before being instantiated:
ConformerGenerator,ForceFieldMMFF94,DruglikenessPredictor,ToxicityPredictor.
- Static data can be loaded/registered with these new methods:
- Removed support for Node.js 18, which will be EoL at the end of April 2025.
- Removed the
getOCLmethod from all classes exceptMolecule. - Renamed some TypeScript types for consistency.
Features
- Java
Published by cheminfo-bot 11 months ago
openchemlib - v8.18.1
8.18.1 (2025-02-06)
Bug Fixes
- Java
Published by cheminfo-bot about 1 year ago
openchemlib - v8.16.0
8.16.0 (2024-10-17)
Features
- add options to
ReactionEncoder.decodeandReactionEncoder.decode(9716b26) - create a script to build help (#223) (cc7042f)
- sync webcomponent props with attributes (#234) (9716b26)
- update OCL to v2024.10.0 (2cee300)
- update OCL to v2024.10.1 (#233) (5eb0ed8)
Bug Fixes
- Java
Published by cheminfo-bot over 1 year ago
openchemlib - v8.13.0
8.13.0 (2024-05-28)
Features
- Java
Published by cheminfo-bot almost 2 years ago
openchemlib - v8.12.0
8.12.0 (2024-05-27)
Features
- add method Molecule.getAtomQueryFeaturesObject (c1843b8)
- Java
Published by cheminfo-bot almost 2 years ago
openchemlib - v8.11.0
8.11.0 (2024-05-17)
Features
- Java
Published by cheminfo-bot almost 2 years ago
openchemlib - v8.8.1
8.8.1 (2024-02-01)
Bug Fixes
- Java
Published by cheminfo-bot about 2 years ago
openchemlib - v8.7.0
8.7.0 (2023-10-13)
Features
- improve exports for ESM and add shorthand export for the full.pretty build (688aedd)
- Java
Published by cheminfo-bot over 2 years ago
openchemlib - v8.1.0
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)
- Java
Published by cheminfo-bot about 3 years ago
openchemlib - v8.0.1
8.0.1 (2022-08-15)
Bug Fixes
- inverted red/blue colors in editor (d8d25a3)
- Java
Published by cheminfo-bot over 3 years ago
openchemlib - v8.0.0
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
setAtomQueryFeatureandgetAtomQueryFeaturesmethods were removed from theMoleculeclass because they now return alongin Java. - The
addRing,addRingToAtomandaddRingToBondmethods of theMoleculeclass now take one additional parameter, calledbondLength. - The
showSymmetryDiastereotopicandshowSymmetryEnantiotopicdepictor 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, anddrawBondsInGray.
- Java
Published by cheminfo-bot over 3 years ago
openchemlib - openchemlib v7.5.0
Features
Bug Fixes
- Java
Published by cheminfo-bot over 3 years ago
openchemlib - openchemlib v7.4.3
Bug Fixes
- fromIDCode: pass coordinates option to the IDCodeParser (0b8775e)
- Java
Published by cheminfo-bot over 4 years ago
openchemlib - openchemlib v7.4.2
Bug Fixes
- addImplicitHydrogens on 'Cl' (f2cf71f)
- Java
Published by cheminfo-bot over 4 years ago
openchemlib - openchemlib v7.4.0
Features
- expose a "getOCL" method on public classes (1879045)
- Java
Published by cheminfo-bot almost 5 years ago
openchemlib - openchemlib v7.3.0
Features
- update OCL to version 2020.12.1 (bb9c07d)
- Java
Published by cheminfo-bot about 5 years ago