Rhorix: An interface between quantum chemical topology and the 3D graphics program blender

Mills, Matthew J. L.; Sale, Kenneth L.; Simmons, Blake A.; Popelier, Paul L. A.

doi:10.1002/jcc.25054

Title: Rhorix: An interface between quantum chemical topology and the 3D graphics program blender

Journal Article · Thu Aug 31 00:00:00 EDT 2017 · Journal of Computational Chemistry

DOI:https://doi.org/10.1002/jcc.25054· OSTI ID:1377950

^[1]; Sale, Kenneth L. ^[1]; Simmons, Blake A. ^[2];

^[3]

Deconstruction Division, Joint BioEnergy Institute, Emeryville California, Biomass Science and Conversion Technology Department, Sandia National Laboratories, Livermore Califonia
Deconstruction Division, Joint BioEnergy Institute, Emeryville California, Biological Systems and Engineering Division, Lawrence Berkeley National Laboratory, Berkeley Califonia
Manchester Institute of Biotechnology (MIB), 131 Princess Street, Manchester and School of Chemistry, University of Manchester, Oxford Road, Manchester Great Britain

Chemical research is assisted by the creation of visual representations that map concepts (such as atoms and bonds) to 3D objects. These concepts are rooted in chemical theory that predates routine solution of the Schrödinger equation for systems of interesting size. The method of Quantum Chemical Topology (QCT) provides an alternative, parameter‐free means to understand chemical phenomena directly from quantum mechanical principles. Representation of the topological elements of QCT has lagged behind the best tools available. Here, we describe a general abstraction (and corresponding file format) that permits the definition of mappings between topological objects and their 3D representations. Possible mappings are discussed and a canonical example is suggested, which has been implemented as a Python “Add‐On” named Rhorix for the state‐of‐the‐art 3D modeling program Blender. This allows chemists to use modern drawing tools and artists to access QCT data in a familiar context. A number of examples are discussed. © 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: AC02-05CH11231; EP/K005472

OSTI ID:: 1377950

Alternate ID(s):: OSTI ID: 1398064; OSTI ID: 1416934

Journal Information:: Journal of Computational Chemistry, Journal Name: Journal of Computational Chemistry; ISSN 0192-8651

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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97 MATHEMATICS AND COMPUTING
quantum chemical topology
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Title: Rhorix: An interface between quantum chemical topology and the 3D graphics program blender

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