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Change Log

All notable changes to this project will be documented in this file. This project adheres to Semantic Versioning. Formatted as described on http://keepachangelog.com/.

[Unreleased]

[1.4.3] - 2018-02-09

Changed

  • 3D-e-Chem node collection v1.1.3
  • Upgraded Virtualbox Guest Additions to v5.2.6
  • Upgrade KNIME to v3.5.2
  • Upgraded RDKit to 2017_09_3

Fixed

  • Made Python version 2 the default in KNIME

[1.4.2] - 2017-12-06

Changed

  • adapted to new format of workflows repo

[1.4.1] - 2017-11-12

Based on Chemical Analytics Platform version 0.8.5

Added

  • PLANTS example workflow
  • Silicos-IT example workflows

Changed

  • Upgraded KripoDB to v2.3.1

[1.4.0] - 2017-03-10

Based on Chemical Analytics Platform version 0.8.4

Changed

  • Upgraded KripoDB to v2.2.1

Removed

  • KripoDB PDB dataset, use web service to get latest dataset

[1.3.0] - 2017-01-26

Added

  • KNIME molviewer example workflow (#27)

Changed

  • Switched to single 3D-e-Chem feature instead of every node separately (#28)
  • Upgraded KNIME to v3.3.1
  • Upgraded KripoDB to v2.1.0

[1.2.0] - 2016-09-04

Based on Chemical Analytics Platform version 0.8.2

Added

  • Sygma Python library and KNIME node (#20)

Changed

  • Disabled Virtualbox 3D accleration, so webgl works
  • 3D-e-Chem workflows from single GitHub repo (#21)
  • Kripo fragments db source url (#22)
  • Upgraded Knime to v3.2.1

Fixed

  • Kripodb sample data set renamed (#19)

[1.1.1] - 2016-06-08

Fixed

  • Modified tanimoto node install fails (#17)

Added

  • Chemdb4VS workflow
  • Klifs Knime nodes & example workflow (#14)
  • Kripo fragments db for whole PDB
  • Kripo bioisosteric replacement workflow (#16)
  • Pymol sessions for Kripo and GPCRDB published (#18)

Changed

  • Updated KripoDB to 1.4.2
  • Workflow examples are always downloaded to force latest version.

[1.1.0] - 2016-05-07

Changed

  • Based on Chemical Analytics Platform 0.8.0
  • Upgraded RDKit to 2016.03.1
  • Upgraded Ubuntu to 16.04
  • Upgraded Knime to v3.1.2
  • Upgraded Virtualbox Guest Additions to v5.0.20

Added

  • ss-TEA Knime node

[1.0.3] - 2016-05-03

Added

  • Kripodb GPCR sample dataset (#12)

Changed

  • Updated Knime to 3.1.2
  • Updated Ubuntu to 14.04.4
  • Updated KripoDB to 1.4.0

[1.0.2] - 2016-01-23

Fixed

  • Allow vagrant user to update Knime
  • self upgrade script gets overwritten by cap (#6)

[1.0.1] - 2016-01-22

Changed

Added

  • 3D e Chem software, Knime nodes, Fingerprint cli

[1.0.0] - 2016-01-16

Initial release with Knime, rdkit, postgresql, R and lxde.

Added

  • RDKit (#2)
  • Postgresql (#1)
  • Chembl postgresql script (#3)