Leruli Python package

Note

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You can install the leruli Python package via

$ pip install -U leruli

and make it available in your script via import leruli .

Cheminformatics functions

leruli.canonical_formula	Canonicalizes a chemical (sum) formula.
leruli.canonical_graph
leruli.graph_to_formula
leruli.graph_to_geometry
leruli.graph_to_solvation_energy

Chemical space functions

leruli.formula_to_graphs

Leruli Queue/Cloud functions

leruli.task_submit	Submits a given directory content as job to Leruli Queue/Cloud.
leruli.task_status	Queries the status of a job at Leruli Queue/Cloud.
leruli.task_cancel	Cancels a task on Leruli Queue/Cloud.

All functions

Interface for leruli.com

canonical_formula ( formula : str , version : str = 'latest' , urgent : bool = False , progress : bool = False )

Canonicalizes a chemical (sum) formula.

The given sum formula may contain bracketed elements, e.g. CH3(CH2)4CH3 .

Parameters

formula str

Any chemical sum formula. May contain repeated elements in parentheses.

version str, optional

A specific API version in case you want to enforce backwards compatibility.

urgent bool, optional

Enable to call with priority, might not allow parallel execution.

progress bool, optional

Enable to show interactive progress bar for this blocking call.

Returns

str

Canonical sum formula in Hill notation.

canonical_graph ( graph : str , version : str = 'latest' , urgent : bool = False , progress : bool = False )

formula_to_cost ( formula : str , basisset : str , version : str = 'latest' , urgent : bool = False , progress : bool = False )

formula_to_graphs ( formula : str , version : str = 'latest' , urgent : bool = False , progress : bool = False )

graph_to_boiling_point ( graph : str , version : str = 'latest' , urgent : bool = False , progress : bool = False )

graph_to_formula ( graph : str , version : str = 'latest' , urgent : bool = False , progress : bool = False )

graph_to_geometry ( graph : str , format : str , version : str = 'latest' , urgent : bool = False , progress : bool = False )

graph_to_image ( graph : str , format : str , angle : int , version : str = 'latest' , urgent : bool = False , progress : bool = False )

graph_to_logD ( graph : str , version : str = 'latest' , urgent : bool = False , progress : bool = False )

graph_to_logP ( graph : str , version : str = 'latest' , urgent : bool = False , progress : bool = False )

graph_to_melting_point ( graph : str , version : str = 'latest' , urgent : bool = False , progress : bool = False )

graph_to_name ( graph : str , version : str = 'latest' , urgent : bool = False , progress : bool = False )

graph_to_pKa ( graph : str , version : str = 'latest' , urgent : bool = False , progress : bool = False )

graph_to_solvation_energy ( graph : str , solventname : str , temperatures : List [ float ] , version : str = 'latest' , urgent : bool = False , progress : bool = False )

name_to_graph ( name : str , version : str = 'latest' , urgent : bool = False , progress : bool = False )

task_cancel ( jobid : str )

Cancels a task on Leruli Queue/Cloud.

task_get ( directory : str , bucket : str )

Downloads the input and output files of a Leruli Queue/Cloud task into a directory.

task_prune ( bucket : str )

Irreversibly deletes the Leruli Queue/Cloud store of input and output files.

task_publish_code ( code : str , version : str )

Uploads a local docker image to use with Leruli Queue/Cloud.

task_status ( jobid : str )

Queries the status of a job at Leruli Queue/Cloud.

task_submit ( directory : str , code : str , version : str , command : str , cores : int = 1 , memorymb : int = 4000 , timeseconds : int = 86400 )

Submits a given directory content as job to Leruli Queue/Cloud.