chemmodlab {chemmodlab}

Constructor for the chemmodlab object

Description

Constructor for the chemmodlab object

Usage

chemmodlab(
  all.preds,
  all.probs,
  model.acc,
  classify,
  responses,
  data,
  params,
  des.names,
  models,
  nsplits
)

Arguments

all.preds

a list of lists of dataframes. The elements of the outer list correspond to each split performed by ModelTrain. The elements of the inner list correspond to each descriptor set. For each descriptor set and CV split combination, the output is a dataframe containing all model predictions. The first column of each data frame contains the true value of the response. The remaining columns correspond to the models fit to the data.

all.probs

a list of lists of dataframes. Constructed only if there is a binary response. The structure is the same as all.preds, except that predictions are replaced by predicted probabilities of a response value of one. Predicted probabilities are only reported for classification models (see ModelTrain)

model.acc

a list of lists of model accuracy measures. The elements of the outer list correspond each split performed by ModelTrain. The elements of the inner list correspond to each descriptor set. For each descriptor set and CV split combination model accuracy measures for each model fit to the data. Regression models are assessed with Pearson's r and RMSE Classification models are assessed with contingency tables.

classify

a logical. Was classification models used for binary response?

responses

a numeric vector. The true value of the response.

data

a list of numeric matrices. Each matrix is a descriptor set used as model input. The first column of each matrix is the response vector, and the remaining columns are descriptors.

params

a list of dataframes as made by MakeModelDefaults. Each dataframe contains the parameters to be set for a particular model.

des.names

a character vector specifying the descriptor set names. NA if unspecified.

models

a character vector specifying the models fit to the data.

nsplits

number of CV splits performed.

Author(s)

Jacqueline Hughes-Oliver, Jeremy Ash

See Also

chemmodlab, plot.chemmodlab, CombineSplits,