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

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 09 Jun 2016Publisher:Zenodo
Authors: Stefan Verhoeven; Tina Ritschel; Marton Vass; Chris de Graaf; Albert J. Kooistra; Ross McGuire;
Code repository: https://github.com/3D-e-Chem/3D-e-Chem-VM/tree/v1.3.0

doi: 10.5281/zenodo.260265 , 10.5281/zenodo.55259

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

Abstract

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

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