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Beyond ManifoldEM: geometric relationships between manifold embeddings of a continuum of 3D molecular structures and their 2D projections

Authors :
Evan Seitz
Joachim Frank
Peter Schwander
Source :
Digital Discovery.
Publication Year :
2023
Publisher :
Royal Society of Chemistry (RSC), 2023.

Abstract

This study explores the geometric relationships between manifolds of molecular conformers obtained from different types of experimental data.

Details

ISSN :
2635098X
Database :
OpenAIRE
Journal :
Digital Discovery
Accession number :
edsair.doi...........b2acb0f3d757cb839a7437cb1481d256
Full Text :
https://doi.org/10.1039/d2dd00128d