load_honda2023: Load Caco2 QSPR predictions from Honda et al. 2023

In httk: High-Throughput Toxicokinetics

Load Caco2 QSPR predictions from Honda et al. 2023

Description

This function returns an updated version of chem.physical_and_invitro.data that includes Caco2 Pab predictions from the Random Forest quantitative structure-property relationship (QSPR) models developed and presented in Honda et al. 2023, included in table honda2023.qspr.

Usage

load_honda2023(
  overwrite = FALSE,
  exclude_oad = TRUE,
  chem_include = NULL,
  target.env = .GlobalEnv
)

Arguments

overwrite	Only matters if load.image=FALSE. If overwrite=TRUE then existing data in chem.physical_and_invitro.data will be replaced by any prediction in Honda et al. (2023) that is for the same chemical and property. If overwrite=FALSE (DEFAULT) then new data for the same chemical and property are ignored.
exclude_oad	Include the chemicals only within the applicability domain. If exclude_oad=TRUE (DEFAULT) chemicals outside the applicability domain do not have their predicted values loaded.
chem_include	A vector of CAS numbers indicating only the chemicals to be included in the loading process. If set to 'NULL' all applicable chemicals are loaded. (Default is 'NULL'.)
target.env	The environment where the new chem.physical_and_invitro.data is loaded. Defaults to global environment.

Details

Note that because Pab is not required for most HTTK models, changing the number of chemicals for which a value is available will not change the number of chemicals which are listed with the get_cheminfo command. Use the command reset_httk to return to the initial (measured only) chem.physical_and_invitro.data (for all parameters).

Value

data.frame

An updated version of chem.physical_and_invitro.data.

Author(s)

John Wambaugh

See Also

reset_httk

get_cheminfo

Examples

# For chemicals with Honda et al. (2023) Caco2 Pab QSPR predictions, 
# add them to our chemical information wherever measured values are 
# unavailable:
load_honda2023()

# Or, for chemicals with Honda et al. (2023) QSPR predictions, add them to
# our chemical information but overwrite measured values where we had them:
load_honda2023(overwrite=TRUE) 

# Now let us reset the chemical data to the initial version:
reset_httk()
                        

httk documentation built on June 8, 2025, 12:19 p.m.