ArticleJournal of cheminformatics2022
Surge: a fast open-source chemical graph generator.
Article in Journal of cheminformatics, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
11 citing papers in PubMed.
- 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
- Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br.Scientific data · 2025Article
- Cheminformatics Microservice V3: a web portal for chemical structure manipulation and analysis.Journal of cheminformatics · 2025Article
- Integrate & balance aspects for safe and sustainable innovation: Needs analysis on SSbD categories and product development stage requirements to cover the entire life cycle.Computational and structural biotechnology journal · 2025Review
- Cheminformatics Microservice: unifying access to open cheminformatics toolkits.Journal of cheminformatics · 2023Article
- 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
- Good practices and recommendations for using and benchmarking computational metabolomics metabolite annotation tools.Metabolomics : Official journal of the Metabolomic Society · 2022Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Chemical structure generators are used in cheminformatics to produce or enumerate virtual molecules based on a set of boundary conditions. The result can then be tested for properties of interest, such as adherence to measured data or for their suitability as drugs. The starting point can be a potentially fuzzy set of fragments or a molecular formula. In the latter case, the generator produces the set of constitutional isomers of the given input formula. Here we present the novel constitutional isomer generator surge based on the canonical generation path method. Surge uses the nauty package to compute automorphism groups of graphs. We outline the working principles of surge and present benchmarking results which show that surge is currently the fastest structure generator. Surge is available under a liberal open-source license.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
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.