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Changelog

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)

7.2.3 / 2020-01-10

  • Update OCL to 2020.1.0
  • Fix repaint issue in SVG Toolbar

7.2.2 / 2019-11-07

  • Update OCL to 2019_11_05-15_48_20

7.2.1 / 2019-07-12

  • Fix: work around a bug in Chromium with SVGDepictor when SVG is printed.

7.2.0 / 2019-07-08

  • Add ConformerGenerator class.
  • Add ForceFieldMMFF94 class.

7.1.1 / 2019-07-06

  • Update OCL to 2019_07_04-04_00_27
  • The SVG depictor (Molecule#toSVG) has been improved and its visual output is now more in line with the Java version.

7.1.0 / 2019-06-09

  • Added two new options to the toSVG method:
    • autoCrop: if set to true, the SVG will be automatically crop to fit the bounds of the molecule. This will change the resulting dimensions of the SVG.
    • autoCropMargin: This is the margin (in px) kept around the molecule when autoCrop is true. Default: 5.
  • Update OCL to 2019.6.0
  • Added is3D option to the removeExplicitHydrogens method.

7.0.1 / 2019-05-05

  • fix(types): make all depictor options effectively optional

7.0.0 / 2019-05-03

  • Update OCL to 2019_05_03-16_18_03
  • BREAKING: Node.js 6 is no longer supported
  • BREAKING: The output of Molecule.toSVG has changed: bonds are now identified by the bond id instead of the ids of its two atoms. For example: myId:Bond:0-1 becomes myId:Bond:0.

6.0.1 / 2019-02-08

  • Update OCL to 2019_02_08-04_00_25
  • Add missing return types in TypeScript declarations
  • Support retina displays in StructureEditor

6.0.0 / 2019-01-27

  • Update OCL to 2019_01_26-04_00_26
  • BREAKING: Editor: the StructureEditor constructor now takes a DOM element instead of an id.

5.9.1 / 2018-12-21

  • Update OCL to 2018_12_21-04_00_23
  • Editor: fix bond query feature dialog

5.9.0 / 2018-12-17

  • Update OCL to 2018_12_17-16_27_18
  • Added RXN methods to Reaction class
  • Added more options to bond query features in editor
  • Added getBounds method to Molecule class

5.8.0 / 2018-12-09

  • Update OCL to 2018_12_08-04_00_22
  • Added Reaction class
  • Added TypeScript declaration files
  • Ported the documentation to TypeDoc

5.7.0 / 2018-12-02

  • Update OCL to 2018.12.0
  • Added support for copying and pasting molfiles
  • Added molecule.toIsomericSmiles(includeAtomMapping)
  • Fixed display of query features
  • Fixed emitting change event for modifications coming from dialogs

5.6.1 / 2018-11-06

  • Update OCL to 2018_11_03-04_00_20

5.6.0 / 2018-06-19

  • Update OCL to 2018.6.0
  • feat: expose RingCollection to JS

5.5.2 / 2018-04-27

  • fix(editor): do not consider a mouse move for small movements

5.5.1 / 2018-04-19

  • feat: add factorTextSize option to toSVG

5.5.0 / 2017-11-20

  • Allow to retrieve a JSMolecule from editor

5.4.0 / 2017-11-16

  • Update OCL to 2017_11_14-04_01_01

5.3.0 / 2017-09-22

  • Update OCL to 2017_08_29-04_01_13
  • Fix addMissingChirality

5.2.10 / 2017-07-13

  • Fix H mapping issue

5.2.9 / 2017-07-07

  • Use the X symbol for hydrogens in DiaID

5.2.8 / 2017-07-07

  • Identical to 5.2.7

5.2.7 / 2017-07-07

  • Use isotopes to mark atoms

5.2.6 / 2017-07-07

  • Precalculate X atom number

5.2.5 / 2017-07-06

  • Update to add missing stereochemistry based on parities helper

5.2.4 / 2017-07-06

  • update diastereotopicAtomID not to rely on CIP

5.2.3 / 2017-07-04

  • fix hoseCodeCreator

5.2.2 / 2017-07-03

  • Update OCL to 2017_06_10-04_00_52
  • Update diaID

5.2.1 / 2017-04-24

  • Update OCL to 2017_04_22-04_01_31
  • Fix a bug with the SMILES parser that could enter in a wrong state after parsing an invalid SMILES

5.2.0 / 2017-03-21

  • feat: add fontWeight and strokeWidth options to toSVG

5.1.2 / 2017-03-08

  • fix: Update OCL to 2017_03_03-04_00_41

5.1.1 / 2017-01-30

  • fix: Update OCL to 2017_01_28-04_00_45

5.1.0 / 2017-01-27

  • feat: add mol.toMolfileV3
  • fix: Fixed SVGDepictor setLineWidth() regression.

5.0.0 / 2017-01-13

  • remove viewer build
  • introduce minimal build
  • do not include MoleculeProperties in minimal build

BREAKING CHANGE:

molecule.getProperties() has been removed. new MoleculeProperties(molecule) must be used instead.

4.7.2 / 2017-01-10

  • include full dist directory in npm and add require aliases

4.7.1 / 2017-01-10

  • SVG depictor: compute string width without canvas for Helvetica. This allows the SVG depictor to be used on Node.js

4.7.0 / 2017-01-05

Update public methods of JSMolecule. This adds a few new methods:

  • static double getDefaultAverageBondLength()
  • static void setDefaultAverageBondLength(double defaultAVBL)
  • int suggestBondType(int atom1, int atom2)
  • double calculateTorsion(int[] atom)
  • void setBondOrder(int bond,int order)
  • int getMetalBondedConnAtoms(int atom)
  • int getAllConnAtomsPlusMetalBonds(int atom)
  • int getNonHydrogenNeighbourCount(int atom)
  • int getExcludeGroupValence(int atom)
  • int getLowestFreeValence(int atom)
  • int getExplicitHydrogens(int atom)
  • boolean isPseudoRotatableBond(int bond)
  • boolean isAmideTypeBond(int bond)
  • int getZNeighbour(int connAtom, int bond)
  • int getHelperArrayStatus()

4.6.3 / 2017-01-04

  • update OCL to 2017.1.0

4.6.2 / 2016-11-08

  • AtomQueryFeaturesDialog: added more than 2 Hydrogens on query features
  • Fix SVGDepictor: minimal bond width is now 1

4.6.1 / 2016-11-03

  • fix license issue
  • fix StructureEditor not present in last release

4.6.0 / 2016-10-25

  • add more depictor options and support options in SVG depictor

4.5.1 / 2016-10-25

  • update OCL to 2016_10_25-04_00_46

4.5.0 / 2016-10-19

  • editor: fixed regression in chain placement
  • update OCL to 2016_10_18-04_00_45

4.4.2 / 2016-09-23

  • editor: fix initial placement of new bond/chain/ring
  • editor: fix dialog positions

4.4.1 / 2016-09-23

  • editor: fix structure change notification with keyboard
  • editor: add drag and drop support
  • editor: fix invasive paste issue

4.4.0 / 2016-09-01

  • fix highlighting issues
  • add SVG editor version
  • add compatibility with CouchDB views

4.3.2 / 2016-08-16

  • update openchemlib
  • update GWT compiler

4.3.1 / 2016-07-19

  • update openchemlib

4.3.0 / 2016-05-24

  • update openchemlib
  • add support for exclude group

4.2.2 / 2016-04-25

  • update openchemlib
  • remove sourceURL from dist files

4.2.1 / 2016-04-20

  • toSVG now works correctly in core build
  • warn that toSVG only works in a browser's window

4.2.0 / 2016-04-14

  • add DrugScoreCalculator

4.1.0 / 2016-03-17

  • add new contrib methods to generate HOSE codes and diastereotopic atom IDs
  • do not use global window for core library (still needed for the other builds)
  • this allows to load any number of independant versions of core along with one version of full or viewer
  • viewer will probably be removed in the future, leaving only core and full

4.0.0 / 2016-02-16

  • Major: use property getters for MolecularFormula and MoleculeProperties
  • update openchemlib

3.2.2 / 2015-12-15

  • fix namespace for editor and structure viewer

3.2.1 / 2015-12-15

  • refactor for and recompile with GWT 2.8.0-beta1

3.2.0 / 2015-11-24

  • add auto-generated methods to Molecule

3.1.1 / 2015-11-07

  • Editor: fixed AtomHightlight
  • Editor: working query feature dialogs

3.1.0 / 2015-10-21

  • add ToxicityPredictor
  • add DruglikenessPredictor

3.0.1 / 2015-10-20

  • update openchemlib
  • use GWT 2.8 to fix bug in SSSearcher

3.0.0 / 2015-09-28

  • Make JS API in line with Java API
  • Remove cheminfo-specific methods

3.0.0-beta6 / 2015-06-03

  • Changed prefix from actchem to OCL

3.0.0-beta5 / 2015-06-01

  • Fixed resizing issues in StructureViewer

3.0.0-beta4 / 2015-05-15

  • fix layout and missing images in editor

3.0.0-beta3 / 2015-05-12

  • fix resizing
  • fix toolbar in case of multiple instances
  • fix right click issues

3.0.0-beta2 / 2015-05-11

  • build without fake window

3.0.0-beta1 / 2015-05-11

  • update openchemlib
  • build editor

3.0.0-alpha10 / 2015-04-08

  • update openchemlib

3.0.0-alpha9 / 2015-03-20

  • fix SVG depictor

3.0.0-alpha8 / 2015-03-20

  • add bower.json

3.0.0-alpha7 / 2015-03-20

  • update SVGDepictor
  • expose molecule.getDiastereotopicAtomIDsArray

3.0.0-alpha6 / 2015-03-18

  • fixed build errors for editor (missing class): this prevented exports
  • add SVG output

3.0.0-alpha5 / 2015-02-27

  • update chemlib
  • update gwt exporter (no more globals)
  • add options to Molecule.fromSmiles

3.0.0-alpha4 / 2015-02-06

  • update chemlib
  • fix SMILES parser

3.0.0-alpha3 / 2015-01-26

  • update chemlib
  • Depictor : new flag to allow suppression of stereo problems
  • Depictor : fix superscript locations
  • SMILES parser : @ indicators in smiles don't conflict anymore with implicit hydrogens as in [N@H]
  • SMILES parser : handling of '.' was improved
  • SMILES parser : detection of unusual valences was improved
  • add noStereoProblem option to drawStructure

3.0.0-alpha2 / 2015-01-23

  • add support for displayMode options in javascript

3.0.0-alpha1 / 2015-01-22

  • add StructureViewer

2.0.7 / 2015-01-21

  • ensure invented coordinates are always the same

2.0.6 / 2015-01-19

  • update java library

2.0.5 / 2015-01-15

  • SMILES parser : custom coordinate inventor
  • update java library

2.0.4 / 2015-01-12

  • Update java library

2.0.3 / 2015-01-09

  • Github webhook

2.0.2 / 2014-12-22

  • fix bugs in SMILES parser

2.0.1 / 2014-12-19

  • add molecule.ensureHelperArrays

2.0.0 / 2014-12-05

  • GWT 2.7
  • no more javascript getters
  • initialize molecule with 32 length arrays
  • improve IDCode parser performance

1.2.1 / 2014-11-18

  • add molecule.getIDCodeAndCoordinates()
  • fix bug with SSSearchWithIndex

1.2.0 / 2014-11-11

  • add dependency to actelion-ext project
  • add molecule.getIDCoordinates()
  • add Molecule.fromIDCode(idcode, coordinates)
  • add Molecule.expandHydrogens()
  • add Molecule.getDiastereotopicAtomIDs
  • perf improvement : parsers and other utility classes are created only once and when needed

1.1.0 / 2014-11-05

  • add molecule.getFragmentNumbers() and molecule.getFragments()

1.0.0 / 2014-09-10

  • first release