Dataset shared for paper: Stalking the Synthetically-Accessible Polymer Universe with RxnChainer: Digital Synthesis, Retrosynthesis and Beyond

This dataset accompanies the manuscript “Exploring the Reaction-Guided Polymer Universe with RxnChainer: Digital Synthesis, Retrosynthesis and Beyond.” RxnChainer is a reaction-guided computational methodology for virtual polymer generation, retrosynthetic analysis, and post-polymerization modification. Using molecular entries from the Toxic Substances Control Act (TSCA) inventory and ChEMBL, the RxnChainer workflow generated more than 289 million hypothetical polymer repeat units across 44 reaction chains spanning 30 polymer classes. This Zenodo release provides a representative subset of approximately 10 million generated polymers to support non-commercial evaluation, reproducibility, and further research. The released subset includes the polymer structures used for the large-scale property-distribution analyses reported in the manuscript. The dataset contains reaction and precursor metadata associated with each generated polymer, including: Polymer repeat-unit structure represented as polymer SMILES (PSMILES) Polymer class Reaction type and reaction chain/route Constituent monomer structures Monomer source database Source identifiers, including TSCA/CAS or ChEMBL identifiers where available Polymer structures are represented as idealized repeat units, with wildcard atoms ([*]) indicating polymer connection points. For AA+BB polycondensation routes, the structures correspond to idealized alternating repeat units derived from the two difunctional precursor components. The generated structures should therefore be interpreted as connectivity-level, reaction-guided computational representations rather than experimentally validated polymers. The precursor molecules used for generation were screened for compatibility with the implemented polymerization reactions using reaction-specific structural criteria. Database membership or inclusion in this dataset does not establish supplier availability, experimental polymerizability, achievable molecular weight, reaction selectivity, conversion, or practical synthetic feasibility. The full RxnChainer study encompasses 44 reaction chains, including 22 polycondensation, 13 polyaddition, and 9 ring-opening polymerization reactions. The generated library spans polymer families including polyamides, polyimides, polyesters, polyethers, polyurethanes, polyureas, polysulfonates, and several additional classes. This dataset is intended to facilitate reproducibility of the reported analyses and enable downstream research such as polymer chemical-space analysis, reaction-guided molecular design, dataset benchmarking, and development or pretraining of polymer informatics and generative models. Related manuscript:Shukla, S. S.; Gurnani, R.; Kim, C.; Ramprasad, R.; Mahmood, A. Exploring the Reaction-Guided Polymer Universe with RxnChainer: Digital Synthesis, Retrosynthesis and Beyond. An earlier preprint version of the work is available on Preprints.org (manuscript 202605.0977). The Zenodo dataset corresponds to the revised manuscript and associated reproducibility release. Usage and Copyright This dataset is provided for non-commercial research, academic, educational, and reproducibility purposes only. Commercial use, including use in commercial products, services, software platforms, proprietary databases, model training for commercial purposes, or other revenue-generating activities, is strictly prohibited without prior written permission from the copyright holders. Copyright © 2026 the authors. All rights reserved. No part of this dataset may be used for commercial purposes, sublicensed, sold, or incorporated into a commercial offering without explicit written authorization from the copyright holders. Redistribution of the dataset should preserve the original attribution, citation information, copyright notice, and usage restrictions. Users should cite the associated RxnChainer manuscript and the Zenodo dataset when using the data in publications, presentations, software, or derivative research outputs. The dataset is provided “as is”, without warranties or representations of any kind, express or implied, including warranties of accuracy, completeness, merchantability, fitness for a particular purpose, or non-infringement. The authors make no guarantee regarding the experimental synthesizability, feasibility, safety, performance, or commercial suitability of any polymer, monomer, reaction, or other chemical structure represented in the dataset. Inclusion of a molecular entry, precursor, polymer, reaction route, or source identifier in this dataset does not constitute an endorsement, recommendation, or representation of commercial availability or experimental validity. Users are responsible for independently evaluating the suitability, legality, safety, and applicability of the data for their intended use. For permission regarding commercial use or licensing, please contact the corresponding authors/rightsholders.