# US 9,751,294 B2 · Systems and methods for translating three dimensional graphic molecular models to computer aided design format

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- Number: US 9,751,294 B2
- Document ID: US9751294B2
- Status: Granted
- Kind: B2
- Application number: 14/274,163
- Filed: 2014-05-09
- Published: 2014-11-13
- Granted: 2017-09-05
- Earliest claimed: 2013-05-09
- Assignees: PerkinElmer Informatics, Inc.
- Applicants: PerkinElmer Informatics, Inc.
- Inventors: Robin Y. Smith; Andrew Smellie; Nisarg Mehta
- Web page: https://patentgrep.com/patent/US9751294B2

## CPC

- G16C 20/80: Data visualisation
- B33Y 50/00: Data acquisition or data processing for additive manufacturing
- G06F 30/00: Computer-aided design [CAD]
- G06F 30/10: Geometric CAD
- B29C 64/112: using individual droplets, e.g. from jetting heads
- B29C 64/209: Heads; Nozzles
- G03F 7/00: Photomechanical, e.g. photolithographic, production of textured or patterned surfaces, e.g. printing surfaces; Materials therefor, e.g. comprising photoresists; Apparatus specially adapted therefor (using photoresist structures for special production processes, see the relevant places, e.g. B44C, H10P76/00, H05K)
- G06F 2113/10: Additive manufacturing, e.g. three-dimensional [3D] printing
- G16C: COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- B33Y: ADDITIVE MANUFACTURING, i.e. MANUFACTURING OF THREE-DIMENSIONAL [3D] OBJECTS BY ADDITIVE DEPOSITION, ADDITIVE AGGLOMERATION OR ADDITIVE LAYERING, e.g. BY 3D PRINTING, STEREOLITHOGRAPHY OR SELECTIVE LASER SINTERING
- G06F: ELECTRIC DIGITAL DATA PROCESSING (computer systems based on specific computational models G06N)
- B29C: SHAPING OR JOINING OF PLASTICS; SHAPING OF MATERIAL IN A PLASTIC STATE, NOT OTHERWISE PROVIDED FOR; AFTER-TREATMENT OF THE SHAPED PRODUCTS, e.g. REPAIRING (making preforms B29B11/00; making laminated products by combining previously unconnected layers which become one product whose layers will remain together B32B37/00 - B32B41/00)
- G03F: PHOTOMECHANICAL PRODUCTION OF TEXTURED OR PATTERNED SURFACES, e.g. FOR PRINTING, FOR PROCESSING OF SEMICONDUCTOR DEVICES; MATERIALS THEREFOR; ORIGINALS THEREFOR; APPARATUS SPECIALLY ADAPTED THEREFOR; (phototypographic composing devices B41B; photosensitive materials or processes for photographic purposes G03C; electrophotography, sensitive layers or processes therefor G03G)

## Abstract

Described herein are systems, methods, and apparatus that allow a user to convert various styles of three dimensional graphic representations of molecular models to computer aided design format to enable printing of a physical model using three dimensional printing equipment such as rapid prototyping equipment, additive manufacturing equipment, and/or three dimensional printers.

## Claims

### Claim 1

A system for converting graphic representations of three dimensional molecular models into computer-aided design format, the system comprising:
a processor; and
a memory having a set of instructions stored thereon, wherein the instructions, when executed, cause the processor to:
receive, within a chemical structure rendering application, a request identifying a three dimensional model of a chemical and/or biological structure wherein the request is one of a file save request and a print request,
associate the request with conversion to a computer-aided design format,
access the three dimensional model,
identify a surface region of a graphic representation of the three dimensional model,
convert the surface region into a polygon mesh representation, and
validate the polygon mesh representation, wherein validating the polygon mesh representation comprises analyzing the polygon mesh representation to identify any inner vertices and/or mesh openings that fail to represent a single watertight wrapped surface of the polygon mesh representation of the three dimensional model.

### Claim 2 (depends on 1)

The system of claim 1, wherein the instructions cause the processor to, after converting the surface region into the polygon mesh representation:
remove one or more of the inner vertices identified by the processor.

### Claim 3 (depends on 1)

The system of claim 1, wherein the instructions cause the processor to adjust the polygon mesh representation to close one or more openings.

### Claim 4 (depends on 1)

The system of claim 1, wherein the instructions cause the processor to identify one or more unprintable features of the graphic representation.

### Claim 5 (depends on 4)

The system of claim 4, wherein the instructions cause the processor to identify a type of three dimensional printing equipment, wherein identifying the one or more unprintable features comprises identifying, based upon printer capabilities associated with the type of the three dimensional printing equipment, at least one of the one or more unprintable features.

### Claim 6 (depends on 4)

The system of claim 4, wherein the instructions cause the processor to, after identifying the one or more unprintable features, cause presentation of a prompt within a user interface of the application, prompting modification of one or more feature settings of the three dimensional model to convert the graphic representation to a printable graphic representation having printable features.

### Claim 7 (depends on 6)

The system of claim 6, wherein the instructions cause the processor to:
receive an acknowledgement of authorization; and
automatically adjust the one or more feature settings.

### Claim 8 (depends on 1)

The system of claim 1, wherein the instructions cause the processor to verify the graphic representation comprises a self-supporting structure.

### Claim 9 (depends on 1)

The system of claim 1, wherein the polygon mesh representation comprises a triangular mesh.

### Claim 10 (depends on 1)

The system of claim 1, wherein the instructions cause the processor to, after converting the surface region into the polygon mesh representation, save the polygon mesh representation as a computer aided design file.

### Claim 11 (depends on 10)

The system of claim 10, wherein the computer aided design file is in STL file format.

### Claim 12 (depends on 1)

The system of claim 1, wherein the instructions cause the processor to, after converting the surface region into the polygon mesh representation, issue print instructions comprising the polygon mesh representation to a three dimensional printing equipment.

### Claim 13 (depends on 12)

The system of claim 12, wherein the three dimensional printing equipment is one of rapid prototyping equipment, additive manufacturing equipment, and a three dimensional printer.

### Claim 14 (depends on 1)

The system of claim 1, wherein the three dimensional model is one of a ribbon protein model, a space filling model, a cartoon model, and a ball and stick model.

### Claim 15 (depends on 1)

The system of claim 1, wherein the chemical structure rendering application is one of an electronic notebook application and a chemistry modeling application.

### Claim 16 (depends on 1)

The system of claim 1, wherein the three dimensional model comprises one or more of an XML file and a PDB file.

### Claim 17 (depends on 1)

The system of claim 1, wherein the three dimensional model comprises a .c3xml file.

### Claim 18

A method comprising:
receiving, by a processor of a computing device, within a chemical structure rendering application, a request identifying a three dimensional model of a chemical and/or biological structure, wherein the request is one of a file save request and a print request;
associating, by the processor, the request with conversion to a computer-aided design format;
accessing, by the processor, the three dimensional model;
identifying, by the processor, a surface region of a graphic representation of the three dimensional model;
converting, by the processor, the surface region into a polygon mesh representation; and
validating, by the processor, the polygon mesh representation, wherein validating the polygon mesh representation comprises analyzing the polygon mesh representation to identify any inner vertices and/or mesh openings that fail to represent a single watertight wrapped surface of the polygon mesh representation of the three dimensional model.

### Claim 19 (depends on 18)

The method of claim 18, further comprising printing, by a three dimensional printer, the three dimensional model using the polygon mesh representation.

### Claim 20

A non-transitory computer readable medium having instructions stored thereon, wherein the instructions, when executed by a processor, cause the processor to:
receive, within a chemical structure rendering application, a request identifying a three dimensional model of a chemical and/or biological structure, wherein the request is one of a file save request and a print request;
associate the request with conversion to a computer-aided design format;
access the three dimensional model;
identify a surface region of a graphic representation of the three dimensional model;
convert the surface region into a polygon mesh representation; and
validate the polygon mesh representation, wherein validating the polygon mesh representation comprises analyzing the polygon mesh representation to identify any inner vertices and/or mesh openings that fail to represent a single watertight wrapped surface of the polygon mesh representation of the three dimensional model.

### Claim 21 (depends on 20)

The computer readable medium of claim 20, wherein the instructions, when executed by the processor, cause the processor to print, by a three dimensional printer, the three dimensional model using the polygon mesh representation.

### Claim 22

A system for converting graphic representations of three dimensional molecular models into computer-aided design format, the system comprising:
a processor; and
a memory having a set of instructions stored thereon, wherein the instructions, when executed, cause the processor to:
receive, within a chemical structure rendering application, a request identifying a three dimensional model of a chemical and/or biological structure, wherein the request is one of a file save request and a print request,
associate the request with conversion to a computer-aided design format,
access the three dimensional model,
identify a surface region of a graphic representation of the three dimensional model,
convert the surface region into a polygon mesh representation,
identify one or more unprintable features of the graphic representation, and
cause presentation of a prompt within a user interface of the application, prompting modification of one or more feature settings of the three dimensional model to convert the graphic representation to a printable graphic representation having printable features.