If you are new to Ligandbook have a look at the summary of Ligandbook's function and read Getting started to learn how to find parameter sets or to publish your own parameter sets on Ligandbook.
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: email@example.com 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))