Predict Abraham descriptors
Created: 2010-08-05 16:26:19
Last updated: 2010-08-05 16:26:20
Predicts descriptor values using a model derived from a linear regression analysis of the Open Notebook Science solubility data and literature values. The workflow returns all the Abraham descriptors E, S, A, B and V in a HTML file.
Predicts descriptor values using a model derived from a linear regression analysis of the Open Notebook Science solubility data and literature values
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Workflow Components
Authors (1)
Titles (1)
| Predict Abraham descriptors |
Descriptions (2)
| Predicts descriptor values using a model derived from a linear regression analysis of the Open Notebook Science solubility data and literature values. The workflow returns all the Abraham descriptors E, S, A, B and V in a HTML file. |
| Predicts descriptor values using a model derived from a linear regression analysis of the Open Notebook Science solubility data and literature values |
Dependencies (0)
Inputs (1)
| Name |
Description |
| compound |
A name of a chemical compound
|
Processors (2)
| Name |
Type |
Description |
| getAbrahamDescriptors |
localworker |
ScriptURL inputURL = null;
if (base != void) {
inputURL = new URL(new URL(base), url);
}
else {
inputURL = new URL(url);
}
URLConnection con = inputURL.openConnection();
InputStream in = con.getInputStream();
InputStreamReader isr = new InputStreamReader(in);
Reader inReader = new BufferedReader(isr);
StringBuffer buf = new StringBuffer();
int ch;
while ((ch = inReader.read()) > -1) {
buf.append((char)ch);
}
inReader.close();
contents = buf.toString();
//String NEWLINE = System.getProperty("line.separator");
//
//URL inputURL = null;
//if (base != void) {
// inputURL = new URL(new URL(base), url);
//} else {
// inputURL = new URL(url);
//}
//StringBuffer result = new StringBuffer();
//BufferedReader reader = new BufferedReader(new InputStreamReader(inputURL.openStream()));
//String line = null;
//while ((line = reader.readLine()) != null) {
// result.append(line);
// result.append(NEWLINE);
//}
//
//contents = result.toString();
|
| createUrl |
beanshell |
Scriptimport java.net.URLEncoder;
//Need to escape special characters in processor inputs to create URL
compound = URLEncoder.encode(compound, "UTF-8");
String url = "http://showme.physics.drexel.edu/onsc/models/AbrahamDescriptorsModel001.php?commonname=" + compound + "&mv=&mr=&smiles="; |
Beanshells (1)
| Name |
Description |
Inputs |
Outputs |
| createUrl |
|
compound
|
url
|
Outputs (1)
| Name |
Description |
| abrahamDescriptors |
|
Datalinks (3)
| Source |
Sink |
| createUrl:url |
getAbrahamDescriptors:url |
| compound |
createUrl:compound |
| getAbrahamDescriptors:contents |
abrahamDescriptors |
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licensed under:
Version 1
(of 1)
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