Ligandbook can be searched, either by chemical structure or by text.
|1||completely unvalidated, the parameters run in a simulation, but no properties of the system have been validated|
|2||minimally validated, structural properties are acceptable but no explicit comparison to experiment was done|
|3||reasonable parameters that agree with 1-2 experimental measurements, major problems are apparent|
|4||strong agreement between a number of reference and computed properties, minor problems|
|5||perfect agreement between multiple experimental and computed values|
Ligandbook is scriptable: it can return XML, JSON and YAML responces. These could be fetched inside a python script and processed. One example is text-based search – traditionally one would access.
The URL above returns a HTML page, however a tiny modification returns a YAML document
The contents of results.yml (or results.json, results.xml) can then be parsed.
$ cat results.yml query: benzene packages: - id: 659 created_at: '2013-01-26T04:47:13+0100' modified_at: '2013-01-26T04:47:13+0100' license: id: 659 name: 'Bogdan I. Iorga' email: firstname.lastname@example.org source: 'MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)' ... ... - id: 660... - id: 661...
The parsing of YAML files can be done with PyYAML
import urllib2 import yaml url = "http://ligandbook.org/search/benzene/results.yml" response = urllib2.urlopen(url) print(yaml.load(response))