SIMAGORA Materials and Product Development Ontology
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.
Molecule
Material
atom
Component
Computing Model
Constituent
Descriptor
Experimental Condition
Formulation
Formulator
IUPAC Chemical Identifier
Internal Parameter
Line Notation
Machine Learning Model
Molecular Descriptor
Representation of structure diagram arranged linearly
Simplified Molecular-Input Line-Entry System
Sybyl Line Notation
Temperature
Thermal Conductivity
Virtual Experiment
Viscosity
Wiswesser Line Notation
Wiswesser Line-Formula Notation
alvaDesc is a tool for the calculation of a wide range of molecular descriptors and a number of molecular fingerprints.