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() → str

Return descriptive text name of the current release.

schrodinger.get_bumped_release_version(current_version: str, bump_val: int = 1) → str

Get the bumped up/down version of release

Parameters

  • version – The current release version in “year-quarter” format. Both 2023-1 and 23-1 are allowed.

  • bump_val – The increment to the version

Returns

The bumped version as a string

Raises

ValueError – If the release version has incorrect format

schrodinger.get_mmshare_version() → int

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.

Returns

schrodinger.maestro.maestro or DummyMaestroModule

schrodinger.get_mpl_backend_name() → str

Get the matplotlib backend name to use with for drawing plots.

class schrodinger.py38StrEnum(value)

Bases: str, enum.Enum

An enum class where all values are strings. All enum objects stringify to their value. NOTE: This works only for < py 3.11.

class schrodinger.StrEnum(value)

Bases: schrodinger.py38StrEnum

An enumeration.

Subpackages

Submodules