__init__(self,
atoms=2,
bonds=100,
smarts=None,
carbon_hetero=False,
maxatoms=200,
removedup=False,
murcko=False,
recap=False,
recap_use=None,
complete=False,
add_h=True,
verbose=False)
(Constructor)
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Create an _Options object
- Parameters:
atoms (int) - Minimum number of non-hydrogen atoms in a fragment (default=2)bonds (int) - Maximum number of broken bonds allowed in creating a fragment
(default=100)smarts (str) - Path to a file of SMARTS patterns (one per line) to identify and
eliminate fragments containing undesired features.carbon_hetero (bool) - Allows cutting of bonds between ring-carbon and hetero atoms
(default=False)maxatoms (int) - Maximum number of atoms allowed in molecule to be fragmented
(default=200).removedup (bool) - Keep only one copy of identical fragment but with different
coordinates. (default=False)murcko (bool) - Generate Murco Assembly scaffold instead of regular fragments.
(default=False)recap (bool) - Use RECAP rules to find bonds to break.recap_use (list of int) - Specify which RECAP rules to use (default is to use all). Value
must be a list of integers (example: [1, 2, 10, 11]).complete (bool) - Retain the complete list of fragments created, including
intermediates. Only works with RECAP rules. (Default: False)complete (bool) - Add hydrogens to complete lewis structures. I some calses, you do
not want to do this (Default: True)verbose (bool) - True if progress should be logged, False if notadd_h (bool) - Overrides:
object.__init__
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