httk (version 1.9.2)

load_sipes2017: Load data from Sipes et al 2017.

Description

This function returns an updated version of chem.physical_and_invitro.data that includes data predicted with Simulations Plus' ADMET predictor that was used in Sipes et al. 2017, included in admet.data.

Usage

load_sipes2017(load.image=T,overwrite=F,target.env=.GlobalEnv)

Arguments

load.image

If overwrite=TRUE (DEFAULT)) then the default HTTK chemical data plus the any new data/predictions from Sipes et al. (2017) will be quickly loaded. This is the same as load.image=F, but much faster, however any other data added by the user will be deleted.

overwrite

Only matters if load.image=FALSE. If overwrite=TRUE then existing data in chem.physical_and_invitro.data will be replaced by any data/predictions in Sipes et al. (2017) 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.

target.env

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

Value

data.frame

An updated version of chem.physical_and_invitro.data.

References

Sipes, Nisha S., et al. "An intuitive approach for predicting potential human health risk with the Tox21 10k library." Environmental Science & Technology 51.18 (2017): 10786-10796.

Examples

# NOT RUN {
chem.physical_and_invitro.data <- load_sipes2017()
chem.physical_and_invitro.data <- load_sipes2017(overwrite=T) 
# }