Package cinfony :: Module opsin

Module opsin


opsin - A Cinfony module for accessing OPSIN from CPython and Jython

Global variables:
  opsin - the underlying OPSIN library (uk.ac.cam.ch.wwmm.opsin)
  informats - a dictionary of supported input formats
  outformats - a dictionary of supported output formats

Classes
	Molecule Represent a opsinjpype Molecule.

Functions

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

source code

Variables
	opsin = `jpype.JPackage("uk").ac.cam.ch.wwmm.opsin`
	informats = `{'iupac': 'IUPAC name'}` A dictionary of supported input formats
	outformats = `{'cml': 'Chemical Markup Language', 'inchi': 'InC...` A dictionary of supported output formats
	__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

Example:
>>> input = "propane"
>>> mymol = readstring("iupac", input)

Variables Details

outformats

A dictionary of supported output formats

Value:

{'cml': 'Chemical Markup Language', 'inchi': 'InChI', 'smi': 'SMILES'}