schrodinger.application.desmond.license module¶

Module for license related code in Desmond workflows.

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_md_cpu_lic(args: List[str]) → List[str][source]¶

Add the command line arguments to properly handle the MD CPU 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.add_watermap_cpu_lic(args: List[str]) → List[str][source]¶

Add the command line arguments to properly handle the Watermap CPU 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_lic() → str[source]¶: Return the license string needed for Plop, used in the protein mutation generator stage.

schrodinger.application.desmond.license.fep_lic(ngpus: int) → str[source]¶: Return the license string for FEP GPU, given the number of GPUs to be used.

schrodinger.application.desmond.license.md_lic(ngpus: int) → str[source]¶: Return the license string for MD GPU, given the number of GPUs to be used.

schrodinger.application.desmond.license.md_cpu_lic(ncpus: int) → str[source]¶: Return the license string for MD CPU, given the number of CPUs to be used.

schrodinger.application.desmond.license.watermap_lic(ngpus: int) → str[source]¶: Return the license string for Watermap GPU, given the number of GPUs to be used.

schrodinger.application.desmond.license.watermap_cpu_lic(ncpus: int) → str[source]¶: Return the license string for Watermap CPU, given the number of CPUs to be used.