| load_dawson2021 {httk} | R Documentation |
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
|
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
|
Author(s)
Sarah E. Davidson
References
Dawson DE, Ingle BL, Phillips KA, Nichols JW, Wambaugh JF, Tornero-Velez R (2021). “Designing QSARs for Parameters of High-Throughput Toxicokinetic Models Using Open-Source Descriptors.” Environmental Science & Technology, 55(9), 6505-6517. doi:10.1021/acs.est.0c06117, PMID: 33856768, https://doi.org/10.1021/acs.est.0c06117.
See Also
Examples
## Not run:
# 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())
## End(Not run)