schrodinger.application.canvas.fingerprint.CanvasFingerprintGeneratorCLI

Class CanvasFingerprintGeneratorCLI

object --+ | CanvasFingerprintGenerator --+ | CanvasFingerprintGeneratorCLI

A subclass of the canvas fingerprint generator which is to be used from a program with a command line interface. This class has methods for defining options in an option parser and for applying those options once they've been parsed. The idea is to provide a standard command line interface for setting the fingerprint options

Instance Methods

[hide private]

__init__(self, logger, default_type='Linear')
x.__init__(...) initializes x; see help(type(x)) for signature

addOptions(self, parser)
Add options for fingerprint type, atom typing scheme and number of bits to use.

parseOptions(self, options)
Examine the options and set the internal state to reflect them.

getOptionDesc(self)
A method which returns a summary of the options supported by the fingerprint generator

getAtomBondTypingSchemeDescription(self)
Return a string which contains a description of the atom and bond typing schemes available for fingerprint generation

getFingerprintDescription(self)
Return a string which contains a description of the atom and bond typing schemes available for fingerprint generation

Inherited from CanvasFingerprintGenerator: __del__, close, debug, generate, getCurrentAtomBondTyping, getCurrentType, getDefaultAtomTypingScheme, getDescription, getPrecision, open, setAtomBondTyping, setPrecision, setType, write

Inherited from CanvasFingerprintGenerator (private): _getFingerprinter

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

[hide private]

Inherited from object: __class__

init(self, logger, default_type=`'Linear'`)
(Constructor)

x.__init__(...) initializes x; see help(type(x)) for signature

Overrides: object.__init__: (inherited documentation)

addOptions(self, parser)

Add options for fingerprint type, atom typing scheme and number of bits to use. The parser argument is an instance of a SingleDashOptionParser.

Class CanvasFingerprintGeneratorCLI

__init__(self, logger, default_type='Linear') (Constructor)

addOptions(self, parser)

init(self, logger, default_type=`'Linear'`)
(Constructor)