add a post to QSAR-report gem

3 files changed, 111 insertions, 3 deletions

diff --git a/_config.yml b/_config.yml
index 7fb7dfe..05426d6 100644
--- a/_config.yml
+++ b/_config.yml
@@ -3,8 +3,8 @@
 permalink: /:categories/:year/:month/:day/:title 
 
 exclude: [".rvmrc", ".rbenv-version", "README.md", "Rakefile", "changelog.md"]
-auto: true
-pygments: true
+#auto: true
+highlighter: true
 
 # Themes are encouraged to use these universal variables 
 # so be sure to set them if your theme uses them.
diff --git a/_includes/themes/twitter/post.html b/_includes/themes/twitter/post.html
index 0b9f472..e8d2396 100644
--- a/_includes/themes/twitter/post.html
+++ b/_includes/themes/twitter/post.html
@@ -1,5 +1,5 @@
 <div class="page-header">
-  <h1>{{ page.title }} <small>Supporting tagline</small></h1>
+  <h1>{{ page.title }} <br /><small style="font-size: 0.6em"><a href="http://in-silico.ch">in-silico toxicology gmbh</a> blog</small></h1>
 </div>
 
 <div class="row">
diff --git a/_posts/2016-10-05-qmrf-and-qprf-reporting-library-gem.md b/_posts/2016-10-05-qmrf-and-qprf-reporting-library-gem.md
new file mode 100644
index 0000000..bc30824
--- /dev/null
+++ b/_posts/2016-10-05-qmrf-and-qprf-reporting-library-gem.md
@@ -0,0 +1,108 @@
+---
+layout: post
+title: "QMRF and QPRF reporting library gem"
+description: " QMRF and QPRF reporting extension to OpenTox ruby modules and lazar."
+category: Usage
+tags: [ruby, Gem, QSAR, QMRF, QPRF, Lazar, nano-lazar]
+---
+{% include JB/setup %}
+
+## QSAR-Report
+QMRF and QPRF reporting extension to ruby, OpenTox ruby modules and lazar.
+
+The QSAR-report gem was developed to extend the lazar and nano-lazar toxicity prediction application with QMRF and QPRF reporting features. 
+The library gem is independent from lazar or nano-lazar and can also be used in any other ruby code. The library code is in general public license version 3 (GPLv3). 
+The  open source code is freely available and versioned at the Github code hosting platform.
+
+The library has two main classes for the report types **OpenTox::QMRFReport** and **OpenTox::QPRFReport**. Instances of these classes can be easily filled with contents.
+There is a full documentation of the library with examples at [RubyDoc.info Code documentation](http://www.rubydoc.info/gems/qsar-report) .
+
+### Classes for QMRF and QPRF reporting.  
+
+* **OpenTox::QMRFReport**:
+  Provides a ruby OpenTox class to prepare an initial version of a QMRF report.
+  The XML output is in QMRF version 1.3 and can be finalized with the QMRF editor 2.0 (https://sourceforge.net/projects/qmrf/)
+* **OpenTox::QPRFReport**:
+  Provides a ruby OpenTox class to prepare an initial version of a QPRF (version 1.1) report in JSON or HTML.
+
+## Usage
+
+### QMRF
+
+create a new QMRF report, add some content and show output:
+
+```ruby
+    require "qsar-report"
+
+    # create a new report
+    report = OpenTox::QMRFReport.new
+    
+    # add a title
+    report.value "QSAR_title", "My QSAR Title"
+    
+    # change 6.2 'Available information for the training set' set inchi and smiles to Yes
+    report.change_attributes "training_set_data", {:inchi => "Yes", :smiles => "Yes"}
+    
+    # add a publication to the publication catalog
+    report.change_catalog :publications_catalog, :publications_catalog_1, {:title => "MyName M (2016) My Publication Title, QSAR News, 10, 14-22", :url => "http://myqsarnewsmag.dom"}
+    
+    # link/reference the publication to the report bibliography
+    report.ref_catalog :bibliography, :publications_catalog, :publications_catalog_1
+    
+    # output
+    puts report.to_xml
+    
+    # validate a report (as created above) against qmrf.xsd
+    report.validate
+    ```
+    ### QPRF
+    create a new QPRF report, add some content and show output:
+    ```ruby
+    require "qsar-report"
+    
+    # create a new QPRF report instance
+    report = OpenTox::QPRFReport.new
+    
+    # Set Title of the report
+    report.Title = "My QPRF Report"
+    
+    # Set Version
+    report.Version = "1"
+    
+    # Set Date
+    report.Date = Time.now.strftime("%Y/%m/%d")
+    
+    # Set the CAS number in chapter 1.1
+    report.value "1.1", "7732-18-5" # set CAS number for H²O
+    
+    # print HTML version
+    puts report.to_html
+    
+    # print formated JSON version
+    puts report.pretty_json
+
+```
+
+### QPRF
+
+create a new QPRF report, add some content and show output:
+
+```ruby
+    require "qsar-report"
+    report = OpenTox::QPRFReport.new
+    report.Title = "My QPRF Report"
+    report.Version = "1"
+    report.Date = Time.now.strftime("%Y/%m/%d")
+    report.value "1.1", "7732-18-5" # set CAS number for H²O
+    puts report.to_html
+```
+
+### Installation
+
+
+  gem install qsar-report
+
+### More Documentation
+
+* [RubyDoc.info Code documentation](http://www.rubydoc.info/gems/qsar-report)
+* For full information on QSAR reporting see: [JRC QSAR Model Database and QSAR Model Reporting Formats](https://eurl-ecvam.jrc.ec.europa.eu/databases/jrc-qsar-model-database-and-qsar-model-reporting-formats)