SIMAGORA Materials and Product Development Ontology
type: Ontology
version IRI: https://w3id.org/SMPDO/0.1/
contributor: Huanyu Li
created: 2022-06-13
creator: Huanyu Li
license: https://github.com/huanyu-li/SMPDO/blob/main/LICENSE
version info: 1.0
preferred namespace prefix: SMPDO
preferred namespace uri: https://w3id.org/SMPDO/0.1/

Molecule
type: Class
subclass of: Class
  intersection of: Restriction
    on property: hasConstituent
    some values from: Constituent
  intersection of: Restriction
    on property: hasConstituent
    all values from: Constituent
subclass of: Class
  intersection of: Restriction
    on property: hasDescriptor
    some values from: Molecular Descriptor
  intersection of: Restriction
    on property: hasDescriptor
    all values from: Molecular Descriptor
comment: This definition states that this object is a non-periodic set of atoms or a set with a finite periodicity. Removing an atom from the state will result in another type of atom_based state. e.g. you cannot remove H from H20 without changing the molecule type (essential). However, you can remove a C from a nanotube (redundant). C60 fullerene is a molecule, since it has a finite periodicity and is made of a well defined number of atoms (essential). A C nanotube is not a molecule, since it has an infinite periodicity (redundant). An entity is called essential if removing one direct part will lead to a change in entity class. An entity is called redundand if removing one direct part will not lead to a change in entity class.

Material
type: Class

atom
type: Class
subclass of: Restriction
  on property: formula
  qualified cardinality: 1
  on data range: string

SoftwareAgent
type: Class
subclass of: Agent
subclass of: Restriction
  on property: SoftwareName
  qualified cardinality: 1
  on data range: string

Component
type: Class
subclass of: Class
  intersection of: Restriction
    on property: hasConstituent
    some values from: Constituent
  intersection of: Restriction
    on property: hasConstituent
    all values from: Constituent

Computing Model
type: Class

Constituent
type: Class
subclass of: Class
  union of: Class
    intersection of: Restriction
      on property: hasAtom
      some values from: atom
    intersection of: Restriction
      on property: hasAtom
      all values from: atom
  union of: Class
    intersection of: Restriction
      on property: hasMolecule
    intersection of: Restriction
      on property: hasMolecule
subclass of: Restriction
  on property: ConstitutentConcentration
  qualified cardinality: 1
  on data range: double

Descriptor
type: Class

Experimental Condition
type: Class
subclass of: Quantity

Formulation
type: Class
subclass of: Class
  intersection of: Restriction
    on property: hasComponent
    some values from: Component
  intersection of: Restriction
    on property: hasComponent
    all values from: Component
subclass of: Class
  intersection of: Restriction
    on property: hasInputExperimentCondition
    some values from: Experimental Condition
  intersection of: Restriction
    on property: hasInputExperimentCondition
    all values from: Experimental Condition
subclass of: Class
  intersection of: Restriction
    on property: hasInternalParameter
    some values from: Internal Parameter
  intersection of: Restriction
    on property: hasInternalParameter
    all values from: Internal Parameter
subclass of: Class
  intersection of: Restriction
    on property: relatesToMaterial
  intersection of: Restriction
    on property: relatesToMaterial
subclass of: Restriction
  on property: usesComputingModel
  all values from: Computing Model

Formulator
type: Class
subclass of: Restriction
  on property: createsVirtualExperiment
  all values from: Virtual Experiment

IUPAC Chemical Identifier
type: Class
subclass of: Line Notation

Internal Parameter
type: Class
subclass of: Quantity
subclass of: Restriction
  on property: ParameterName
  qualified cardinality: 1
  on data range: string

Line Notation
type: Class

Machine Learning Model
type: Class
subclass of: Computing Model

Molecular Descriptor
type: Class
subclass of: Descriptor
subclass of: Restriction
  on property: calcualtedBy
  all values from: SoftwareAgent

Representation of structure diagram arranged linearly
type: Class
subclass of: Line Notation

Simplified Molecular-Input Line-Entry System
type: Class
subclass of: Line Notation

Simulator
type: Class

Sybyl Line Notation
type: Class
subclass of: Line Notation

Temperature
type: Class
subclass of: Quantity

Thermal Conductivity
type: Class
subclass of: Quantity

Virtual Experiment
type: Class
subclass of: Restriction
  on property: producesFormulation
  all values from: Formulation

Viscosity
type: Class
subclass of: Quantity

Wiswesser Line Notation
type: Class
subclass of: Line Notation
label: Wiswesser Line-Formula Notation

alvaDesc
type: Class
subclass of: SoftwareAgent
comment: alvaDesc is a tool for the calculation of a wide range of molecular descriptors and a number of molecular fingerprints.