Published June 9, 2016
| Version v1.1.1
Software
Open
3D-e-Chem-VM: v1.1.1
Authors/Creators
- 1. Nederlands eScience Center
- 2. UMC Nijmegen
- 3. Vrije Universiteit Amsterdam
- 4. BioAxis Research
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/1.1.1
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.
Files
3D-e-Chem-VM-v1.1.1.zip
Files
(35.7 kB)
| Name | Size | Download all |
|---|---|---|
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md5:b6c259a4692271ab4f8878f43502d171
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35.7 kB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/3D-e-Chem/3D-e-Chem-VM/tree/v1.1.1 (URL)