Molecule and related functions are based on a wide range of sources, with enhancement at Wolfram Research by both human and algorithmic processing.

Primary source:

Wolfram|Alpha curated data, 2024.

Arteca, G. A. "Molecular Shape Descriptors." In Reviews in Computational Chemistry 9. John Wiley & Sons, Inc., 1996: 191–253. »

Baumgärtner, A. "Shapes of Flexible Vesicles at Constant Volume." The Journal of Chemical Physics 98, no. 9 (1993): 7496–7501. »

Cao, C. and L. Liu. "Topological Steric Effect Index and Its Application." Journal of Chemical Information and Modeling 44, no. 2 (2004): 678–687. »

Consonni, V., R. Todeschini and M. Pavan. "Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors." Journal of Chemical Information and Modeling 42, no. 3 (2002): 682–692. »

Ertl, P., B. Rohde and P. Selzer. "Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties." Journal of Medicinal Chemistry 43, no. 20 (2000): 3714–3717. »

Firth, N. C., N. Brown and J. Blagg. "Plane of Best Fit: A Novel Method to Characterize the Three-Dimensionality of Molecules." Journal of Chemical Information and Modeling 52, no. 10 (2012): 2516–2525. »

Gasteiger, J. and M. Marsili. "Iterative Partial Equalization of Orbital Electronegativity—A Rapid Access to Atomic Charges." Tetrahedron 36, no. 22 (1980): 3219–3228. »

Hall, L. H. and L. B. Kier. "The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure‐Property Modeling." In Reviews in Computational Chemistry, John Wiley & Sons, Inc., 1991: 367–422. »

Halgren, T. A. "Merck Molecular Force Field. I. Basis, Form, Scope, Parameterization, and Performance of MMFF94." Journal of Computational Chemistry 17, no. 5–6 (1996): 490–519. »

Heller, S., et al. "InChI—The Worldwide Chemical Structure Identifier Standard." Journal of Cheminformatics 5, no. 7 (2013). »

Hemmer, M. C., V. Steinhauer and J. Gasteiger. "Deriving the 3D Structure of Organic Molecules from Their Infrared Spectra." Vibrational Spectroscopy 19, no. 1 (1999): 151–164. »

Labute, P. "A Widely Applicable Set of Descriptors." Journal of Molecular Graphics and Modelling 18, no. 4–5 (2000): 464–477. »

Landrum, G. "RDKit: Open-Source Cheminformatics Software." »

Largent, R. J., W. F. Polik, and J. R. Schmidt. "Symmetrizer: Algorithmic Determination of Point Groups in Nearly Symmetric Molecules." Journal of Computational Chemistry 33, no. 19 (2012): 1637–1642. »

Lipinski, C. A., et al. "Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings." Advanced Drug Delivery Reviews 46, no. 1–3 (2001): 3–26. »

Lowe, Daniel M., et al., "Chemical Name to Structure: OPSIN, an Open Source Solution." Journal of Chemical Information and Modeling, 51, no. 3 (2011): 739–753. »

Nguyen, K. T., et al. "Classification of Organic Molecules by Molecular Quantum Numbers." ChemMedChem 4, no 11 (2009): 1803–1805. »

Sauer W. H. B. and M. K. Schwarz. "Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity." Journal of Chemical Information and Modeling 43, no. 3 (2003): 987–1003. »

Schuur, J. H., P. Selzer and J. Gasteiger. "The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity." Journal of Chemical Information and Modeling 36, no. 2 (1996): 334–344. »

Todeschini, R. and V. Consonni. "Descriptors from Molecular Geometry." In Handbook of Chemoinformatics, Wiley-VCH Verlag GmbH, 2003: 1004–1033. »

Todeschini, R., et al. "Weighted Holistic Invariant Molecular Descriptors. Part 2. Theory Development and Applications on Modeling Physicochemical Properties of Polyaromatic Hydrocarbons." Chemometrics and Intelligent Laboratory Systems 27, no. 2 (1995): 221–229. »

Weininger, D. "SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules." Journal of Chemical Information and Modeling 28, no. 1 (1988): 31–36. »

Wildman, S. A. and G. M. Crippen. "Prediction of Physicochemical Parameters by Atomic Contributions." Journal of Chemical Information and Modeling 39, no. 5 (1999): 868–873. »

Background sources and references: