US 2026/0074027 A1 · MOLECULAR NETWORK FOR LIBRARY MOLECULAR STRUCTURAL CONTENT

Abstract

Embodiments described herein relate to a process for molecular network generation based on molecular structural content. A system can comprise a memory that stores, and a processor that executes, computer executable components. The computer executable components can comprise an evaluating component that executes a comparison of a first molecular fingerprint, comprising first molecular structure data of a first molecular structure, to a second molecular fingerprint, comprising second molecular structure data of a second molecular structure, and a visualizing component that generates display data for visualizing a similarity visual illustrating representations of the first molecular structure, the second molecular structure, and a structural similarity score resulting from the comparison. The representations can comprise an edge, corresponding to the structural similarity score, extending between a pair of nodes, corresponding to the first molecular structure and the second molecular structure.

Claims20

Dependent claims

A system, comprising:

a memory that stores computer executable components;
and
a processor that executes the computer executable components stored in the memory, wherein the computer executable components comprise:
an evaluating component that executes a comparison of a first molecular fingerprint, comprising first molecular structure data of a first molecular structure, to a second molecular fingerprint, comprising second molecular structure data of a second molecular structure;
and
a visualizing component that generates display data for visualizing a similarity visual illustrating representations of the first molecular structure, the second molecular structure, and a structural similarity score resulting from the comparison.

3 more elements

A computer program product facilitating a process for visualizing and comparing molecular structures, the computer program product comprising a computer readable storage medium having program instructions embodied therewith, and the program instructions executable by a processor to cause the processor to:

execute, by the processor, a comparison of a first molecular fingerprint, comprising first molecular structure data of a first molecular structure, to a second molecular fingerprint, comprising second molecular structure data of a second molecular structure;
and
generate, by the processor, display dataform visualizing a similarity visual illustrating representations of the first molecular structure, the second molecular structure, and a structural similarity score resulting from the comparison.

Dependencies are inferred from the claim text.

Molecular network for library molecular structural content

Life of this patent

Molecular network for library molecular structural content

Life of this patent

Abstract

Claims20