Systems and methods for making two dimensional graphs of complex molecules
US10254944B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Nov 21, 2017 |
| Grant date | Apr 9, 2019 |
| Priority date | — |
| Expiry date | Nov 21, 2037 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16B45/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
Systems and methods for visualization of a molecule, comprising a set of particles, are provided. A set of three-dimensional coordinates is obtained, each coordinate describing a position for a corresponding particle. A cost function containing an error in a set of two-dimensional coordinates, where each two-dimensional coordinate corresponds to a three-dimensional coordinate in the set of three-dimensional coordinates, is minimized until an exit condition is achieved. The minimization alters the two-dimensional coordinate values. A set of physical properties SM is obtained, each such property representing a property shared by a pair of particles in the molecule. The coordinates are plotted as nodes of a two-dimensional graph after minimization, connected by a plurality of edges. An edge connects a coordinate pair in the graph that corresponds to a pair of particles in the molecule. A characteristic of the edge is determined by a physical property for the pair of particles.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.