load_dawson2021: Load CLint and Fup QSPR predictions from Dawson et al. 2021.

In httk: High-Throughput Toxicokinetics

Load CLint and Fup QSPR predictions from Dawson et al. 2021.

Description

This function returns an updated version of chem.physical_and_invitro.data that includes Clint and Fup predictions from the Random Forest quantitative structure-property relationship (QSPR) models developed and presented in Dawson et al. 2021, included in table dawson2021.

Usage

load_dawson2021(overwrite = FALSE, exclude_oad = TRUE, 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 predictions in Dawson et al. (2021) that is for the same chemical and property. If overwrite=FALSE (DEFAULT) then new data for the same chemical and property are ignored. Funbound.plasma values of 0 (below limit of detection) are overwritten either way.
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.

Details

Because Clint and Fup are the only measurements required for many HTTK models, changing the number of chemicals for which a value is available will 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)

Sarah E. Davidson

References

\insertRef

dawson2021qsarhttk

See Also

reset_httk

get_cheminfo

Examples

# Count how many chemicals for which HTTK is available without the QSPR:
num.chems <- length(get_cheminfo())
print(num.chems)

# For chemicals with Dawson et al. (2021) Clint and Fup QSPR predictions, 
# add them to our chemical information wherever measured values are 
# unavailable:
load_dawson2021()
# For chemicals with Dawson et al. (2021) QSPR predictions, add them to
# our chemical information -- overwriting measured values where we had them:
load_dawson2021(overwrite=TRUE)

# Let's see how many chemicals we have now with the Dawson et al. (2021) 
# predictions loaded:
length(get_cheminfo()) 

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

# We should be back to our original number:
num.chems == length(get_cheminfo())
                        

httk documentation built on Sept. 11, 2024, 9:32 p.m.