How to use this box with Vagrant:

Vagrant.configure("2") do |config|
  config.vm.box = "nlesc/3d-e-chem"
end
vagrant init nlesc/3d-e-chem
vagrant up

This version was created 12 days ago.

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
1 provider for this version.
  • virtualbox Hosted by Vagrant Cloud (5.53 GB)

This version was created 9 months ago.

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
  • Upgraded Virtualbox Guest Additions to v5.1.16
  • Upgraded RDKit to 2016_09_4
  • Upgraded KNIME to v3.3.1
  • Erlwood nodes are now part of KNIME distro

Removed

  • KripoDB PDB dataset, use web service to get latest dataset
1 provider for this version.
  • virtualbox Hosted by Vagrant Cloud (5.52 GB)

This version was created 10 months ago.

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
1 provider for this version.
  • virtualbox Hosted by Vagrant Cloud (5.67 GB)

This version was created about 1 year ago.

Based on Chemical Analytics Platform version 0.8.3

1 provider for this version.
  • virtualbox Hosted by Vagrant Cloud (5.11 GB)

This version was created about 1 year ago.

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 provider for this version.
  • virtualbox Hosted by Vagrant Cloud (5.04 GB)

This version was created over 1 year ago.

See https://3d-e-chem.github.io/3D-e-Chem-VM/

Added

  • Sygma Python library and KNIME node (#20)

Fixed

  • Kripodb sample data set renamed (#19)
1 provider for this version.
  • virtualbox Hosted by Vagrant Cloud (4.91 GB)

This version was created over 1 year ago.

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

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 provider for this version.
  • virtualbox Hosted by Vagrant Cloud (4.81 GB)

This version was created over 1 year ago.

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

Added

  • ss-TEA Knime node

Changed

1 provider for this version.
  • virtualbox Hosted by Vagrant Cloud (4.39 GB)

This version was created almost 2 years ago.

There isn't a description.

1 provider for this version.
  • virtualbox Hosted by Vagrant Cloud (3.19 GB)

This version was created almost 2 years ago.

  • Allow vagrant user to update Knime
1 provider for this version.
  • virtualbox Hosted by Vagrant Cloud (3.03 GB)

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