Huanyu Li 2022-06-13 Huanyu Li https://github.com/huanyu-li/SMPDO/blob/main/LICENSE SIMAGORA Materials and Product Development Ontology https://github.com/huanyu-li/SMPDO 1.0 SMPDO https://w3id.org/SMPDO/0.1/ 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 1 atom 1 Component Computing Model 1 Constituent Descriptor Experimental Condition Formulation Formulator IUPAC Chemical Identifier 1 Internal Parameter Line Notation Machine Learning Model Molecular Descriptor Representation of structure diagram arranged linearly Simplified Molecular-Input Line-Entry System Simulator 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. https://www.alvascience.com/alvadesc/