schrodinger package

This is the top level package for all Schrodinger modules.

The main modules of interest are schrodinger.structure and the ones in the schrodinger.structutils package.

The Python Module Overview included with the Schrodinger distribution gives an expository introduction to the Schrodinger Python API. It is available at https://www.schrodinger.com/pythonapi.

If you have questions about the API, please contact us at https://www.schrodinger.com/supportcenter.

schrodinger.version_at_least(v)

Check that the Schrodinger python version is at least the value ‘v’. NOTE: Deprecated in favor of get_mmshare_version()

schrodinger.version_at_most(v)

Check that the Schrodinger python version does not exceed ‘v’. NOTE: Deprecated in favor of get_mmshare_version()

schrodinger.version_compatible(minimum, maximum)

Check that the version is between minimum and maximum values. NOTE: Deprecated in favor of get_mmshare_version()

If the current Schrodinger python version is less than the minimum, an Exception will be raised. If the current version is greater than the maximum, a warning will be issued.

schrodinger.get_release_name()

Return release name.

Current use of the release name is to specify a release-specific subdirectory in the user application data directory.

schrodinger.get_mmshare_version()

Return the mmshare version as a 5 digit integer.

schrodinger.get_maestro()

Get either schrodinger.maestro.maestro or an object that allows scripts to avoid running maestro dependent-code, and print reasonable errors if that code is run outside of maestro. :return: schrodinger.maestro.maestro or _DummyMaestroModule

exception schrodinger.MaestroNotAvailableError

Bases: ImportError

Error class to indicate that Maestro is not available and there was an attempt to use it.

__cause__

exception cause

__class__

alias of builtins.type

__context__

exception context

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger', '__doc__': '\n Error class to indicate that Maestro is not available and there was an\n attempt to use it.\n ', '__weakref__': <attribute '__weakref__' of 'MaestroNotAvailableError' objects>})
__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__

Initialize self. See help(type(self)) for accurate signature.

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger'
__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__setstate__()
__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__suppress_context__
__traceback__
__weakref__

list of weak references to the object (if defined)

args
msg

exception message

name

module name

path

module path

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

schrodinger.get_mpl_backend_name()

Get the matplotlib backend name to use with pyplot.

schrodinger.in_dev_env()

Return True if the process is running in a development environment - where SCHRODINGER_SRC or SCHRODINGER_DEV_DEBUG is set.

Subpackages