v1.4.4

Virtual machine with all software and sample data to run 3D-e-Chem KNIME workflows.

Based on Chemical Analytics Platform v0.8.6

Changed

• Upgraded Virtualbox Guest Additions to v5.2.10

v1.4.3

Virtual machine with all software and sample data to run 3D-e-Chem KNIME workflows.

Based on Chemical Analytics Platform v0.8.6

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

v1.4.1

Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows.

Based on Chemical Analytics Platform v0.8.5

Added

• PLANTS example workflow
• Silicos-IT example workflows

Changed

• Upgraded KripoDB to v2.3.1

v1.4.0

Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows.

Based on Chemical Analytics Platform v0.8.4

Changed

• Upgraded KripoDB to v2.2.1

Removed

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

v1.3.0

Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows.

Based on Chemical Analytics Platform version 0.8.4

Added

• KNIME molviewer node & example (#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
• Upgraded Virtualbox Guest Additions to v5.1.14
• Upgraded RDKit to 2016_09_3

v1.2.0

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)

v1.1.1

Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows.

Vagrant box at https://atlas.hashicorp.com/nlesc/boxes/3d-e-chem/versions/1.1.1

The Github repo contains scripts to create a Vagrant box using packer and ansible.

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.

v1.1.0

Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows.

Vagrant box at https://atlas.hashicorp.com/nlesc/boxes/3d-e-chem/versions/1.1.0

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

v1.0.2

Vagrant box at https://atlas.hashicorp.com/nlesc/boxes/3d-e-chem/versions/1.0.2

Changes:

• Allow vagrant user to update Knime