Provides access to chemical compounds and their features (e.g. structural, physical-chemical, biological, toxicological properties)
TODO: Specify allowed values for model content
The native format of the model content (e.g. PMML, Weka model, etc.)
TODO: Introduce a link to User resource
The model creator (perhaps a link to User resource)
A validation corresponds to the validation of a model on a test dataset. The results are stored in another dataset. Parameters with default values are optional.
TODO: AlgorithmType, or link to Algorithm ontology
TODO: statistics supported - is it possible to reuse ValidationInfo classes?
[Optional] support for multiple (e.g. 3D) structures per chemical compound (single structure by default)
Encapsulates a dataset entry - defined by a single Compound (or conformer) and multiple FeatureValues. Could be regarded as "Compound with features"
A model can have one or more dependent variables, described as multiple features, specified by this relationship.
Algorithms and Models can have multiple parameters
Test dataset , used in a validation exercise
Variables, holding the predicted values, generated by the model
A Dataset contains multiple DataEntries. This property specifies the relationship between Dataset and DataEntry.
A model can have multiple independent variables, described as multiple features, specified by this relationship.
Links Validation with Validation Info. One validation exercise may have multiple types of validation informaton
A DataEntry is defined with a single compound and multiple feature values. This property sets the relationship between a DataEntry and multiple FeatureValues
Allows to define "is a" relationships outside of particular class hierarchy
A model is derived by applying an Algorithm on a training Dataset.
specifies if a parameter is optional or mandatory
A DataEntry is defined with a single compound and multiple feature values. This property sets the relationship between a DataEntry and a Compound
FeatureValue contains a value for specific Feature, specified by this relationship.