AQME

class aqme(**kwargs)

Class containing all the functions from the AQME module.

Parameters

kwargsargument class

Specify any arguments from the AQME module (for a complete list of variables, visit the ROBERT documentation)

init_aqme()

Checks whether AQME is installed

run_aqme(command, extra_keywords)

Function that runs the AQME jobs

run_csearch_qdescp(csv_target, aqme_test=False)

Runs CSEARCH and QDESCP jobs in AQME

Parameters

csv_namestr, default=''

Name of the CSV file containing the database with SMILES and code_name columns. A path can be provided (i.e. 'C:/Users/FOLDER/FILE.csv').

destinationstr, default=None,

Directory to create the output file(s).

varfilestr, default=None

Option to parse the variables using a yaml file (specify the filename, i.e. varfile=FILE.yaml).

ystr, default=''

Name of the column containing the response variable in the input CSV file (i.e. 'solubility').

qdescp_keywordsstr, default=''

Add extra keywords to the AQME-QDESCP run (i.e. qdescp_keywords="--qdescp_atoms ['Ir']")

descp_lvlstr, default='interpret'

Type of descriptor to be used in the AQME-ROBERT workflow. Options are 'interpret', 'denovo' or 'full'.