Index

_

__init__() (ReactionsDiscoveryJob method) (SimpleActiveLearningJob method)

_extract_mol_from_pisa() (ReactionsDiscoveryJob static method)

C

check() (ReactionsDiscoveryJob method) (SimpleActiveLearningJob method)

F

from_input() (ReactionsDiscoveryJob class method) (SimpleActiveLearningJob class method)

from_rkf() (ReactionsDiscoveryJob class method) (SimpleActiveLearningJob class method)

G

get_errormsg() (ReactionsDiscoveryJob method) (ReactionsDiscoveryResults method) (SimpleActiveLearningJob method) (SimpleActiveLearningResults method) get_input() (ReactionsDiscoveryJob method) (SimpleActiveLearningJob method) get_main_molecule() (SimpleActiveLearningResults method) get_md_jobs() (ReactionsDiscoveryJob method) (ReactionsDiscoveryResults method)

get_network() (ReactionsDiscoveryResults method) get_network_rd() (ReactionsDiscoveryResults method) get_num_md_simulations() (ReactionsDiscoveryResults method) get_params_job() (SimpleActiveLearningResults method) get_params_results_directory() (SimpleActiveLearningResults method) get_production_engine_settings() (SimpleActiveLearningResults method) get_reference_data_directory() (SimpleActiveLearningResults method) get_runscript() (ReactionsDiscoveryJob method) (SimpleActiveLearningJob method) get_simulation_directory() (SimpleActiveLearningResults method)

I

input() (ReactionsDiscoveryJob property) (SimpleActiveLearningJob property)

L

load_external() (ReactionsDiscoveryJob class method) (SimpleActiveLearningJob class method)

O

ok() (ReactionsDiscoveryJob method) (SimpleActiveLearningJob method)

R

ReactionsDiscovery ReactionsDiscoveryJob (class in scm.reactions_discovery.plams_job) ReactionsDiscoveryResults (class in scm.reactions_discovery.plams_job)

readrkf() (SimpleActiveLearningResults method) rkfpath() (ReactionsDiscoveryResults method) (SimpleActiveLearningResults method) run() (SimpleActiveLearningJob method)

S

Simple Active Learning

SimpleActiveLearningJob (class in scm.simple_active_learning.plams.simple_active_learning_job) SimpleActiveLearningResults (class in scm.simple_active_learning.plams.simple_active_learning_job)