View source: R/load_honda2023.R
load_honda2023 | R Documentation |
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
.
load_honda2023(overwrite = FALSE, exclude_oad = TRUE, target.env = .GlobalEnv)
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
|
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).
data.frame |
An updated version of
|
John Wambaugh
reset_httk
get_cheminfo
# 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()
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