schrodinger.application.jaguar.csmiles.types module¶

exception schrodinger.application.jaguar.csmiles.types.ArbitraryBranchException¶: Bases: Exception

exception schrodinger.application.jaguar.csmiles.types.RingTagLimitException¶: Bases: Exception

exception schrodinger.application.jaguar.csmiles.types.CollinearityMismatchException¶: Bases: Exception

exception schrodinger.application.jaguar.csmiles.types.ConnectivityMismatchException¶: Bases: Exception

exception schrodinger.application.jaguar.csmiles.types.CanonicalizationException¶: Bases: Exception

class schrodinger.application.jaguar.csmiles.types.NextFrom¶

Bases: StrEnum

BOND_TO = 'bond to'¶

RING_CLOSE = 'ring close'¶

STORED_TERMINAL = 'stored terminal'¶

TERMINAL_SEARCH = 'terminal search'¶

class schrodinger.application.jaguar.csmiles.types.Representation¶

Bases: StrEnum

INSET = 'CSMILES'¶

INSET_MINIMAL = 'CSMILES_MINIMAL'¶

SUFFIX = 'SUFFIX'¶

CXSMILES = 'CXSMILES'¶

class schrodinger.application.jaguar.csmiles.types.Collinearity¶

Bases: StrEnum

NONE = 'not collinear'¶

FORWARD = 'forwards collinear'¶

BACK = 'backwards collinear'¶

ALL = 'all collinear'¶

class schrodinger.application.jaguar.csmiles.types.TipPair(second: 'SmilesAtom', tip: 'SmilesAtom')¶

Bases: object

second: SmilesAtom¶

tip: SmilesAtom¶

__init__(second: SmilesAtom, tip: SmilesAtom) → None¶