ArticleJournal of cheminformatics2021
MAYGEN: an open-source chemical structure generator for constitutional isomers based on the orderly generation principle.
Article in Journal of cheminformatics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- In Silico Isomerization Produces Apt Negative Data for VHTS Validation.Journal of chemical information and modeling · 2026Article
- Grammar-driven SMILES standardization withChemical science · 2026Article
- An efficient computational chemistry approach to generating negative data for drug discovery pipeline validation.Frontiers in bioinformatics · 2026Article
- Representative Random Sampling of Chemical Space.Journal of chemical theory and computation · 2025Article
- ForMileS: A Python Open-Source Program to Generate Molecular Structures for Tandem Mass Spectrometry Fragment Ions.ACS omega · 2025Article
- Reverse engineering molecules from fingerprints through deterministic enumeration and generative models.Journal of cheminformatics · 2025Article
- Machine Learning-Based Predictions of Henry Coefficients for Long-Chain Alkanes in One-Dimensional Zeolites: Application to Hydroisomerization.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Integrated data-driven cross-disciplinary framework to prevent chemical water pollution.One earth (Cambridge, Mass.) · 2023Article
- Development of an open-source software for isomer enumeration.Journal of cheminformatics · 2023Article
- Surge: a fast open-source chemical graph generator.Journal of cheminformatics · 2022Article
- TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids.Journal of cheminformatics · 2021Article
- Automated Exploration of Prebiotic Chemical Reaction Space: Progress and Perspectives.Life (Basel, Switzerland) · 2021Review
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Authors and funding
3 authors.
Funding
Abstract
The generation of constitutional isomer chemical spaces has been a subject of cheminformatics since the early 1960s, with applications in structure elucidation and elsewhere. In order to perform such a generation efficiently, exhaustively and isomorphism-free, the structure generator needs to ensure the building of canonical graphs already during the generation step and not by subsequent filtering. Here we present MAYGEN, an open-source, pure-Java development of a constitutional isomer molecular generator. The principles of MAYGEN's architecture and algorithm are outlined and the software is benchmarked in single-threaded mode against the state-of-the-art, but closed-source solution MOLGEN, as well as against the best open-source solution PMG. Based on the benchmarking, MAYGEN is on average 47 times faster than PMG and on average three times slower than MOLGEN in performance.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.