Package schrodinger :: Package application :: Package ligprep :: Module ionizer :: Class Spec

Class Spec

object --+
         |
        Spec

This class represents a specification line in the ionizer data file.

Instance Methods

__init__(self, cmd, linenum, mmsubs_pattern, mmsubs_handle)
x.__init__(...) initializes x; see help(type(x)) for signature

__del__(self)

list of int lists.

getMatches(self, st)
Run a substracture search for this pattern in the specified structure.

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

Properties

Inherited from object: __class__

Method Details

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

Run a substracture search for this pattern in the specified structure.

Returns: list of int lists.: A list of matches, where each list is a list of atom indices.