Package cinfony :: Module silverwebel

Module silverwebel


silverwebel - A Cinfony module for Silverlight that runs on web services

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

getdescs()
Return a list of supported descriptor types

source code

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

source code

Variables
	tk = `None`
	informats = `{"smi": "SMILES", "inchikey": "InChIKey", "inchi":...` A dictionary of supported input formats
	outformats = `{"smi": "SMILES", "cdxml": "ChemDraw XML", "inchi...` A dictionary of supported output formats
	fps = `["std", "maccs", "estate"]` A list of supported fingerprint types
	rajweb = `_makeserver("rajweb")`
	nci = `_makeserver("nci")`

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:

{"smi": "SMILES", "inchikey": "InChIKey", "inchi": "InChI", "name": "C
ommon name"}

outformats

A dictionary of supported output formats

Value:

{"smi": "SMILES", "cdxml": "ChemDraw XML", "inchi": "InChI", "sdf": "S
ymyx SDF", "names": "Common names", "inchikey": "InChIKey", "alc": "Al
chemy", "cerius": "MSI Cerius II", "charmm": "CHARMM", "cif": "Crystal
lographic Information File", "cml": "Chemical Markup Language", "ctx":
 "Gasteiger Clear Text", "gjf": "Gaussian job file", "gromacs": "GROMA
CS", "hyperchem": "HyperChem", "jme": "Java Molecule Editor", "maestro
": "Schrodinger MacroModel", "mol": "Symyx mol", "mol2": "Tripos Sybyl
 MOL2", "mrv": "ChemAxon MRV", "pdb": "Protein Data Bank", "sdf3000": 
...