Package cinfony :: Module webel

Module webel


webel - A Cinfony module that runs entirely on web services

webel can be used from all of CPython, Jython and IronPython. 

Global variables:
  informats - a dictionary of supported input formats
  outformats - a dictionary of supported output formats
  fps - a list of supported fingerprint types

Classes
	Outputfile Represent a file to which output is to be sent.
	Molecule Represent a Webel Molecule.
	Fingerprint A Molecular Fingerprint.
	Smarts A Smarts Pattern Matcher

Functions

rajweb(*urlcomponents)

source code

nci(*urlcomponents)

source code

getdescs()
Return a list of supported descriptor types

source code

readstring(format, string)
Read in a molecule from a string.

source code

Variables
	informats = `{'inchi': 'InChI', 'inchikey': 'InChIKey', 'name':...` A dictionary of supported input formats
	outformats = `{'alc': 'Alchemy', 'cdxml': 'ChemDraw XML', 'ceri...` A dictionary of supported output formats
	fps = `['std', 'maccs', 'estate']` A list of supported fingerprint types
	__package__ = `'cinfony'`

Function Details

readstring(format, string)

source code

Read in a molecule from a string.

Required parameters:
   format - see the informats variable for a list of available
            input formats
   string

Note: For InChIKeys a list of molecules is returned.

Example:
>>> input = "C1=CC=CS1"
>>> mymol = readstring("smi", input)

Variables Details

informats

A dictionary of supported input formats

Value:

{'inchi': 'InChI',
 'inchikey': 'InChIKey',
 'name': 'Common name',
 'smi': 'SMILES'}

outformats

A dictionary of supported output formats

Value:

{'alc': 'Alchemy',
 'cdxml': 'ChemDraw XML',
 'cerius': 'MSI Cerius II',
 'charmm': 'CHARMM',
 'cif': 'Crystallographic Information File',
 'cml': 'Chemical Markup Language',
 'ctx': 'Gasteiger Clear Text',
 'gjf': 'Gaussian job file',
...