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Published January 27, 2017 | Version v1.3.0
Software Open

3D-e-Chem-VM: v1.3.0

Authors/Creators

  • 1. Nederlands eScience Center
  • 2. UMC Nijmegen
  • 3. Vrije Universiteit Amsterdam

Description

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/1.3.0

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

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

Files

3D-e-Chem/3D-e-Chem-VM-v1.3.0.zip

Files (35.6 kB)

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md5:fa16bce218399ae91ab63956319583d3
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Additional details

Related works

Is supplement to
https://github.com/3D-e-Chem/3D-e-Chem-VM/tree/v1.3.0 (URL)
References
10.1021/acs.jcim.6b00686 (DOI)