Merge branch 'master' of github.com:3D-e-Chem/3D-e-Chem-VM

CHANGELOG.md

@@ -9,6 +9,11 @@ Formatted as described on http://keepachangelog.com/.
 
 Based on [Chemical Analytics Platform](https://github.com/NLeSC/Chemical-Analytics-Platform) version 0.8.5
 
+### Added
+
+- PLANTS example workflow
+- Silicos-IT example workflows
+
 ### Changed
 
 - Upgraded KripoDB to v2.3.1

playbook.yml

@@ -14,6 +14,7 @@
     - klifs
     - sygma
     - molviewer
+    - silicosit
   tasks:
     - name: Vagrant owns Knime
       file: path=/opt/knime state=directory recurse=yes owner=vagrant group=vagrant

roles/plants/defaults/main.yml

@@ -1 +1,2 @@
+---
 example_url: https://github.com/3D-e-Chem/knime-plants/raw/master/examples/plants-virtual-screening-example.knwf

roles/silicosit/defaults/main.yml

@@ -1,2 +1,3 @@
+---
 silicosit_version: 1.1.2
 example_url: https://codeload.github.com/3D-e-Chem/knime-silicos-it/tar.gz/v{{ silicosit_version }}

roles/silicosit/tasks/main.yml

@@ -4,4 +4,15 @@
   shell: curl {{ example_url }} | tar -zxf - --transform 's/knime-silicos-it-{{ silicosit_version }}\/examples/silicos-it/' knime-silicos-it-{{ silicosit_version }}/examples
   args:
     chdir: "{{ knime_examples_root }}"
-    creates: "{{ knime_examples_root }}/silicos-it"
+    creates: "{{ knime_examples_root }}/silicos-it"
+- name: Babel devel
+  apt: pkg=libopenbabel-dev state=present
+- name: Babel include dir symlink
+  file:
+    src: /usr/include/openbabel-2.0/openbabel
+    dest: /usr/include/openbabel
+    state: link
+  # Qed is a RDKit-based implementation of Richard Bickerton’s quantitative estimation of drug-likeness (Nature Chemistry 2012, 4, 90-98).
+- name: Qed
+  pip:
+    name: http://silicos-it.be.s3-website-eu-west-1.amazonaws.com/_downloads/qed-1.0.1.tar.gz