httk (version 2.1.0)

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(overwrite = FALSE, 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 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.

Author

Robert Pearce and John Wambaugh

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

# \donttest{
num.chems <- length(get_cheminfo())
load_sipes2017()

#We should have the ADMet Predicted chemicals from Sipes et al. (2017),
#this one is a good test since the logP is nearly 10
calc_css(chem.cas="26040-51-7")

#Let's see how many chemicals we have now with the Sipes (2017) data loaded:
length(get_cheminfo())

#Now let us reset
reset_httk()

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