httk (version 2.5.0)

load_honda2023: 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, target.env = .GlobalEnv)

Value

data.frame

An updated version of chem.physical_and_invitro.data.

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.

target.env

The environment where the new chem.physical_and_invitro.data is loaded. Defaults to global environment.

Author

John Wambaugh

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).

See Also

reset_httk

get_cheminfo

Examples

# \donttest{
# 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()
# }