schrodinger.skate module¶
Skate is the new Glide backend library; this module provides Python wrappers to that library, as well as some helper functions to make use of the library more Pythonic.
- exception schrodinger.skate.LicenseError(message, error_code)¶
Bases:
RuntimeErrorError while checking out a license.
- Variables
message – mmlic3 error message
error_code – mmlic3 error code (see mmlic3.h)
- __init__(message, error_code)¶
- args¶
- with_traceback()¶
Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
- schrodinger.skate.LoggerContext(levels: Optional[Dict[str, int]] = None, capture: Optional[bool] = None) AbstractContextManager¶
Context manager to set default logging levels and capturing for a given scope. Returns the new LoggerConfig, which can be used for further configuration or to fetch the captured messages.
- Parameters
levels – dict of {name: level} to set the logging level for specific loggers. If a name has a “+” suffix, the setting will be recursive (apply to the logger’s children).
capture – If True, enable capture; if False, disable capture; if None, keep the current capture setting.
- Yield
LoggerConfig
- schrodinger.skate.get_config(glide_job)¶
Convert a GlideJob into the config object type (a Json::Value*) that is used by the Skate library.
- class schrodinger.skate.AmideMode¶
Bases:
object- fixed = 1¶
- free = 2¶
- generalized = 4¶
- penal = 0¶
- trans = 3¶