schrodinger.application.desmond.license module¶

Module for license related code in Desmond workflows.

exception schrodinger.application.desmond.license.Model2CheckoutError[source]¶

Bases: Exception

__init__(*args, **kwargs)¶: Initialize self. See help(type(self)) for accurate signature.

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

schrodinger.application.desmond.license.add_fep_lic(args: List[str]) → List[str][source]¶

Add the command line arguments to properly handle the FEP GPU license.

NOTE: If the same license is present with a different number of tokens, this will override the current value.

Parameters

args – List of command line arguments. This function will look into args for the -HOST and -cpu options to determine the number of processors. If these are not found, this function will assume one processor.
use_custom_charges – Set to True when using custom charges (F16).

Returns

The updated command.

schrodinger.application.desmond.license.add_md_lic(args: List[str]) → List[str][source]¶

Add the command line arguments to properly handle the MD GPU license.

NOTE: If the same license is present with a different number of tokens, this will override the current value.

Parameters: args – List of command line arguments. This function will look into args for the -HOST and -cpu options to determine the number of processors. If these are not found, this function will assume one processor.
Returns: The updated command.

schrodinger.application.desmond.license.add_watermap_lic(args: List[str]) → List[str][source]¶

Add the command line arguments to properly handle the Watermap GPU license.

NOTE: If the same license is present with a different number of tokens, this will override the current value.

Parameters: args – List of command line arguments. This function will look into args for the -HOST and -cpu options to determine the number of processors. If these are not found, this function will assume one processor.
Returns: The updated command.

schrodinger.application.desmond.license.protein_mutation_lics() → List[str][source]¶: Return the license strings needed for Plop/Macromodel, used in the protein mutation generator stage.

schrodinger.application.desmond.license.epik_lic() → str[source]¶: Return the license string needed for Epik, used in constant pH.

schrodinger.application.desmond.license.fep_lic(host: str) → str[source]¶: Return the license string for FEP GPU, given the -HOST value.

schrodinger.application.desmond.license.md_lic(host: str) → str[source]¶: Return the license string for MD GPU, given the -HOST value.

schrodinger.application.desmond.license.watermap_lic(host: str) → str[source]¶: Return the license string for Watermap GPU, given the -HOST value.

schrodinger.application.desmond.license.has_model2_file(access_fname: str = PosixPath('/scr/buildbot/savedbuilds/2021-3/NB/build-119/config/per_compound.json')) → bool[source]¶

schrodinger.application.desmond.license.is_model2_server_available(access_fname: str = PosixPath('/scr/buildbot/savedbuilds/2021-3/NB/build-119/config/per_compound.json')) → bool[source]¶

schrodinger.application.desmond.license.checkout_model2_compounds(num_compounds: int, product: str, access_fname: str = PosixPath('/scr/buildbot/savedbuilds/2021-3/NB/build-119/config/per_compound.json'))[source]¶: Checkout the specified number of model2 compounds.

schrodinger.application.desmond.license.get_host(args: List[str]) → str[source]¶: Return the value for the -HOST argument if found, otherwise default to ‘localhost:1’.