Back

Journal of Open Source Software

● The Open Journal

Preprints posted in the last 90 days, ranked by how well they match Journal of Open Source Software's content profile, based on 25 papers previously published here. The average preprint has a 0.02% match score for this journal, so anything above that is already an above-average fit.

1
baltic: the Backronymed Adaptable Lightweight Tree vIsualisation Code

Potter, B. I.; Gangavarapu, K.; Torres Jimenez, M. F.; Bell, S. M.; Dudas, G.

2026-09-22 bioinformatics 10.64898/2026.09.20.752947 medRxiv
Top 0.1%
11.0%
Show abstract

For ten years, baltic (Backronymed Adaptable Lightweight Tree vIsualization Code) has been used to make annotated phylogeny figures in molecular epidemiology, including during the West African Ebola epidemic, the Zika epidemic in the Americas, and the SARS-CoV-2 pandemic, as well as other fields. At its core, baltic is a Python library used for the efficient parsing, traversal, manipulation, and visualisation of phylogenetic trees. It is a small library with few dependencies that reads tree formats common in phylodynamic analyses and gives the user leverage to interact with a lightweight tree data structure to produce publication-ready figures with matplotlib. We present baltic v1.0, its first formally released and documented version. baltic reads and writes BEAST Nexus, Newick, and Nextstrain/Auspice JSON, and can process large BEAST posterior tree files in parallel to extract user-defined posterior statistics. The same objects are used for tree manipulation and for plotting in a single script. New to this release: a set of rooting methods (midpoint rooting, rerooting on any branch, and root-to-tip regression); support for reticulate evolution, with reassortment and recombination edges; and composite figures that combine a tree with other data, such as Muller plots, skygrid plots, tanglegrams, and plots connecting trees to maps. The release includes a documentation site with an API reference, tutorials, and a matplotlib-style gallery of worked examples.

2
CARDIAX-NNFE - A Cardiac Mechanics SciML Framework

Thomas, B.; Sacks, M. S.

2026-07-28 bioengineering 10.64898/2026.07.27.741090 medRxiv
Top 0.1%
9.7%
Show abstract

One goal of Scientific Machine Learning (SciML) is to advance traditional scientific computing frameworks with modern machine learning tools. This includes extending established methods, such as the finite element method, with cardiac function applications due to their complexity and need for very rapid execution times for real time clinical use. In this work, we present an advanced form of the Neural Network Finite Element (NNFE) method specialized for cardiac simulations, termed CARDIAX-NNFE. The NNFE method learns the parameter-to-displacement field map by training over the residual of the hyperelastic material PDE, using the domain represented by finite elements. The implementation is developed in Python using JAX to leverage its automatic differentiation, highly parallel GPU, and JIT-compilation capabilities. To demonstrate CARDIAX-NNFE effectiveness, we trained full cardiac pressure-volume responses using a simplified heart model, spanning the entire cardiac physiological functional range. Results indicated the ability to simulate a family of pressure-volume solutions with average nodal positional error of 0.023 mm and maximal error of 0.054 mm, with a single complete PV loop evaluated in 0.002 seconds. The CARDIAX-NNFE software platform thus provides for a robust platform for cardiac functional simulations. Moreover, it provides the structure for residual-based SciML methods, which can apply to a variety of physics-based biomedical problems that require high execution speed for clinical applications.

3
Bravais Lattice Sampling: Geometry-Guided Sparse Probing for Connected-Component Detection in 3D Discretized Spaces

Carrascoza, F.

2026-09-03 bioinformatics 10.64898/2026.09.02.748950 medRxiv
Top 0.1%
6.8%
Show abstract

We introduce Bravais Lattice Sampling (BLS), a two-phase method for detecting connected high-density regions in three-dimensional space. BLS places probe sites on a Bravais lattice scaled to the expected nearest-neighbour distance dNN of the target structures, then recovers cluster boundaries by depth-first expansion seeded only from occupied probes, replacing the exhaustive raster scan that conventional connected-component labelling uses to discover seeds. The spacing between probe sites is set from the covering radius of the lattice, which is what allows the method to state in advance the size below which a cluster may escape detection. The second phase, an expansion refinement activated only on probes that return an occupied voxel, verifies every edge, so the components returned are true connected components. BLS versatility allows for selection of different Bravais lattice unit cells to match the target structure; for amorphous, non-crystalline shapes, BLS can default to a simple face-centred cubic unit cell, where the expected minimum cluster size is the only parameter that needs to be set. The current BLS implementation has been developed as a post-processing tool for molecular dynamics trajectories, and was tested for searching water ice clusters of different morphologies. BLS returns component counts and maximum cluster sizes identical to exhaustive-labeller algorithms, with 100% recall; it runs at about 0.94 times the cost of depth-first search, and at 0.84 to 0.90 times the cost of the fastest other labeller in our benchmark set. This algorithm, although implemented by us for molecular dynamics applications, could be of interest in other domain areas where searching for high-density elements in 3D space is relevant.

4
CRAIC: interactive interrogation of multiple sequence alignment uncertainty

McInerney, J. O.

2026-10-08 bioinformatics 10.64898/2026.10.01.756022 medRxiv
Top 0.1%
6.7%
Show abstract

Multiple sequence alignments (MSAs) are often treated as a solved problem. However, ambiguously or incorrectly aligned regions are the source of much error in phylogenetics and comparative genomics. CRAIC is a cross-platform desktop workbench that treats an alignment as a set of hypotheses to be stress-tested. CRAIC uses the posterior match probabilities of a three-state pair hidden Markov model (pair-HMM) to derive complementary views of alignment confidence. The five views are (i) a reliability overlay with live column and residue masking; (ii) a multi-aligner disagreement map, (iii) a local realignment sandbox, (iv) an interactive posterior explorer, and, where the true alignment is known, (v) a per-residue view of correctly predicted homologies. When present, MAFFT, MUSCLE, ProbCons, Clustal Omega, ClustalW and PRANK are integrated in the tool. In benchmarks the reliability score can locate misaligned columns, but while CRAIC can implement automatic filtering, it is primarily built for inspection and curation.

5
labapi: a Python object model for the LabArchives electronic lab notebook

Li, C.; Lawrimore, J.; Moraczewski, D.; Thomas, A. G.

2026-09-07 bioinformatics 10.64898/2026.09.02.748406 medRxiv
Top 0.1%
4.8%
Show abstract

labapi is a Python library that enables computational workflows to connect to LabArchives' electronic lab notebook (ELN). Without an Application Programming Interface (API) connection, researchers must manually add workflow outputs through the LabArchives web interface, navigating to the appropriate page and uploading each output so that it appears with the experimental notes that provide context. labapi translates the flat LabArchives API into a Python object model following the existing hierarchy of the web interface, allowing workflows to navigate and modify notebook content through familiar paths. labapi enables researchers to build interconnected workflows that both read in and write data to LabArchives' ELN automatically. Researchers can inspect those outputs in the notebook, and later analysis code can read them back for another stage of analysis.

6
bioq: a unified, agent-native command-line interface to a fleet of AI drug-discovery methods

Liu, Z.; Wang, Y.

2026-09-08 bioinformatics 10.64898/2026.09.03.749148 medRxiv
Top 0.1%
4.7%
Show abstract

Artificial intelligence methods now span the drug-discovery pipeline --structure prediction, de novo design, docking, affinity estimation, and ADMET -- yet each tool ships with its own, often incompatible, GPU software stack, so chaining several into a workflow requires reproducing conflicting software environments and access to datacenter-class hardware that most labs do not have. bioq is a dependency-light command-line client backed by bioq-services (accontrol-plane gateway plus a growing fleet of 38+ containerized drug-discovery tools spanning 7 discovery stages and 6 molecular modalities). The bioq CLI is self-describing and consistent across the fleet of computational tools, giving researchers and coding agents uniform access to any tool from a laptop, with no local model code, CUDA setup, or cloud configuration, running on serverless GPUs billed per job. The interface-gateway-services architecture makes bioq an execution substrate for automated, agent-driven discovery. bioq and bioq-services are open source under the MIT License and available at https://github.com/wolfsonliu/bioq and https://github.com/wolfsonliu/bioq-services. bioq runs on Python > 3.10 with httpx as its only runtime dependency; services run as Linux containers and are self-hostable via the provided local deployment scripts (alongside scripts for Alibaba Cloud Function Compute). Install, quickstart, test data, and self-hosting instructions are in the repository. The project is actively maintained and will continue to receive updates to both features and services.

7
Rclade: automated taxonomic collapsing and geological-timescale annotation of time-calibrated phylogenetic trees in R

Zeng, Z.; Wang, Y.

2026-09-01 bioinformatics 10.64898/2026.08.27.747462 medRxiv
Top 0.1%
4.0%
Show abstract

Background: Reproducible taxonomic collapsing and geological-timescale annotation of time-calibrated phylogenetic trees in R often require coordination among several packages and repeated code for label parsing, clade validation, plotting, and export. Workflow-managed analyses additionally benefit from non-interactive configuration, predictable diagnostics, and machine-readable exit status. Results: We present Rclade, an R package that consolidates the multi-package coordination required for taxonomic collapsing into a streamlined, single-function interface. Rclade provides (1) custom ggproto objects (GeomPolygonStraight/GeomSegmentStraight) that bypass coord_munch() interpolation to achieve straight-edge rendering of collapsed triangles in circular layouts; (2) automatic detection and parsing of four taxonomic-label formats (GTDB, Silva, NCBI, embedded) plus user-supplied custom regex, with explicit input-validation contracts and parsing-accuracy evaluation on real and derived test sets; and (3) workflow embeddability through YAML configuration, library-mode APIs, and standard Unix exit codes. Benchmarks on synthetic and real datasets (200-10,000 synthetic tips and real reference trees up to 10,122 tips; 5 replicates at every scale under a unified fully rendered measurement protocol) show that the full-pipeline overhead is modest for interactive use (median {approx}0.87 s in-session rendering and {approx}8.4 s process-level wall-clock at 10,000 tips). Conclusions: Rclade is a convenience layer over the ggtree/deeptime ecosystem that reduces boilerplate while adding targeted technical improvements for circular-layout rendering and format heterogeneity management.

8
pbcftools: parallel execution of bcftools for large variant call sets

Zhang, G.

2026-08-09 bioinformatics 10.64898/2026.08.03.742604 medRxiv
Top 0.1%
3.9%
Show abstract

Summarybcftools is the standard toolkit for handling VCF and BCF variant files, but it processes records on a single core; its --threads option speeds up only compression of the output, not the work done on variant records. Processing large call sets is therefore slow, and users often divide the genome and reassemble the results by hand. We present pbcftools, a Perl wrapper that does this automatically: it splits the genome into chunks, runs an ordinary bcftools command on each in parallel, and reassembles the outputs by a method suited to the data type. Across Linux servers, Windows/WSL2 workstations and Apple laptops, with bcftools 1.21 to 1.24, parallel output was identical to serial output for every command tested. On 1000 Genomes Phase 3 data, operations writing compressed VCF ran 10.8 to 21.1 times faster with 32 cores and up to 35.4 times with 64, those writing text 3.7 to 12.8 times, and merging 100 VCF files 19.2 times. pbcftools also runs on LSF and Slurm clusters. Availability and implementationpbcftools is written in Perl (>= 5.16) and requires bcftools; local parallel execution also requires Perl module Parallel::ForkManager. It is released under the MIT license at https://github.com/zhangge-uc/pbcftools (DOI: 10.5281/zenodo.21780361).

9
ResiRuler: A Toolkit for Visualizing Residue-Residue Distances and Structural Changes in Biomolecular Models

Baker, T. H.; Ohi, M. D.; Salmen, W.

2026-08-23 bioinformatics 10.64898/2026.08.19.745761 medRxiv
Top 0.1%
3.2%
Show abstract

Proteins and their associated complexes often adopt multiple conformations, with the transitions between these states playing a critical role in biological function. However, the resulting structural heterogeneity can be challenging to visualize and communicate, often requiring manual inspection and time-consuming annotation of biomolecular structures. To address this, we developed ResiRuler, a local, browser-based tool that uses inter-residue distance measurements to quickly quantify atomic displacements and map changes in internal geometry across ensembles of related protein structures. By converting structural differences into residue-pair distance changes, ResiRuler enables rapid identification of regions undergoing coordinated motion, local rearrangement, or large-scale conformational change. The resulting visualizations can be exported as scripts for PyMOL and ChimeraX, allowing users to explore conformational differences and generate publication-quality molecular figures in their preferred visualization environment. Using atomic models in Macromolecular Crystallographic Information File (mmCIF) file format, ResiRuler aligns multiple structures and measures structural variation across models facilitating visualization and presentation of these differences. This allows for rapid visualization of which regions of proteins change among ensembles of structures. The program is available for download at https://github.com/tbaker67/ResiRuler on macOS and Linux operating systems.

10
Kiosc: an integrated platform for managing bioinformatics data analysis containers

Marotta, F.; Stolpe, O.; Obermayer, B.; Weiner, J.; Holtgrewe, M.; Beule, D.; Nieminen, M.

2026-08-24 bioinformatics 10.64898/2026.08.20.745983 medRxiv
Top 0.1%
3.2%
Show abstract

In many bioinformatic data analysis projects, it is convenient to visualize plots and results through an interactive web app or dashboard. These interactive reports can then be shared with customers, collaborators, or the general public. Publishing and sharing these apps is not straightforward, becoming especially cumbersome when the number of projects and customers start growing. Docker containers offer a convenient way to package, distribute, and run interactive web apps, and their use is already widespread in the bioinformatics community. We developed Kiosc to simplify the orchestration of containerized web apps, organize them into projects, and regulate access control. We implemented it as a web server based on the Django framework, with a user- and admin-friendly interface as well as a REST API for programmatic tasks. Users can select Docker containers packaging apps like Plotly Dash, Shiny, or Quarto, and configure them to display the results of their analysis. Kiosc runs the containers with the appropriate network configuration and acts as a proxy to the web services running inside the containers. We have been maintaining a Kiosc instance for more than 5 years, serving 321 containers in 150 projects across multiple institutions. In this article, we introduce the main functionality in Kiosc and describe four use-cases that show how Kiosc can prove helpful to the broader bioinformatics community, such as configuring and running web apps for the interactive visualization of workflow results, and publishing companion apps for scientific articles. Kiosc is a self-hosted platform for publishing web apps, which doesn't require significant expertise in either Docker or network administration to be deployed. It provides a similar service to Kubernetes, but with a convenient web interface and much lower administration overhead.

11
MitoDate: a Nextflow pipeline for molecular clock dating and phylogenetic inference using ancient mitogenomes

Li, W.; Sharif, B.; Heintzman, P. D.; Dalen, L.; Chacon-Duque, J. C.

2026-07-31 bioinformatics 10.64898/2026.07.28.741234 medRxiv
Top 0.1%
3.2%
Show abstract

SummaryAncient DNA studies are increasingly targeting samples that are beyond the limit of radiocarbon dating (>50 thousand years old) and are often difficult or impossible to date using other geochronological methods. In cases where complete mitochondrial genomes (mitogenomes) can be recovered from such samples, Bayesian molecular clock dating approaches are routinely used as an alternative method for estimating their age. However, molecular clock dating of ancient mitogenomes lacks a standardised, reproducible computational framework, and existing approaches rely heavily on graphical interfaces that limit automation and scalability. To address these gaps, we developed MitoDate, an automated Nextflow pipeline for reproducible molecular clock dating of ancient mitochondrial genomes. The workflow standardises Bayesian time-calibrated phylogenetic inference within a portable, containerised framework, reducing manual intervention and improving analytical consistency. Availability and implementationMitoDate is implemented in Nextflow and is freely available at https://github.com/CpgSthlm/MitoDate. The pipeline is distributed with containerised dependencies and detailed documentation, including example datasets and usage guidelines.

12
Geomosaic: a flexible bioinformatics platform integrating complementary metagenomic analyses from sequencing reads to genomes

Corso, D.; Taccaliti, E.; Barosa, B.; Giovannelli, D.

2026-09-11 bioinformatics 10.64898/2026.09.05.749574 medRxiv
Top 0.1%
3.2%
Show abstract

Metagenomic analyses can be performed at multiple analytical levels, including read-based, assembly-based, and genome-resolved approaches, each capturing complementary biological information while introducing distinct analytical biases and trade-offs. However, existing workflows are commonly optimized for a single analytical strategy, making it difficult to integrate these complementary representations within a unified, reproducible framework. Here we present Geomosaic, a modular framework that integrates complementary analytical representations of metagenomic data, from reads to genomes, within a single scalable, customizable, and reproducible workflow. Built on a graph-based architecture implemented in Snakemake, Geomosaic enables users to construct complete end-to-end workflows or execute individual analytical modules while selecting among interchangeable software packages. The framework supports read preprocessing, quality control, taxonomic and functional profiling, assembly, genome reconstruction, genome-resolved annotation, custom HMM-based analyses, and automated downstream result aggregation. Automatic generation of execution scripts, modular workflows, and multiple analysis entry points make Geomosaic accessible to researchers approaching metagenomic analyses for the first time, while providing the flexibility and control required by expert users. Native support for HPC environments enables efficient analysis of datasets ranging from individual projects to large-scale metagenomic surveys. Rather than treating read-, assembly-, and genome-resolved metagenomics as alternative analytical strategies, Geomosaic integrates them as complementary representations of the same biological system, allowing users to move seamlessly between community-wide patterns and organism-resolved functional interpretation. By combining workflow flexibility, computational reproducibility, standardized analysis-ready outputs, and extensive documentation, Geomosaic provides a unified platform for environmental metagenomic analyses and facilitates reproducible downstream ecological and evolutionary investigations.

13
SVPopEx: Population-Wide Visualization and Exploration of Structural Variants

Baker, M.; Bett, K.; Vargas, A.; Jin, L.

2026-08-14 bioinformatics 10.64898/2026.08.08.743609 medRxiv
Top 0.1%
2.8%
Show abstract

Structural variants (SVs) are large-scale genomic variants, which can disrupt important functional and regulatory elements, leading to genomic disorders in humans and playing important roles in domestication, disease resistance, and traits in plants. SVs are generated across populations of individuals and used for association studies, consisting of large datasets with thousands of genomic loci. Visualization of these SVs aids in understanding their genomic distribution, identifying patterns across affected or phenotypic groups, and assessing their proximity to other genomic regions of interest. A variety of tools exist for visualizing SVs, including linear genome browsers and graph-based methods; however, many do not offer intuitive or scalable representations of SVs across large populations. To address this, we present SVPopEx, an interactive tool for population-wide visualization and exploration of SVs. SVPopEx provides a unique and intuitive representation for insertions, deletions, inversions, duplications, and translocations in a linear genome-style browser. Novel features were developed to support comparisons across genomes within user-defined regions, including rendering SVs based on one or more samples and visualizing haplotypes. Use of the tool is demonstrated with SV datasets from Schistosoma mansoni and Lens culinaris. A task-based evaluation was conducted using SVPopEx and two other linear genome browsers, which demonstrated that SVPopEx excelled in (1) providing a clear representation of the SVs present and (2) supporting comparisons across genomes.

14
DensiTree 3: Making Sense of Pairs of Sets of Trees

Bouckaert, R.

2026-10-01 bioinformatics 10.64898/2026.09.28.755190 medRxiv
Top 0.1%
2.8%
Show abstract

Motivation: Tree sets appear naturally when performing model based phylogenetic analyses. When tracking host-parasite co-evolution, testing sensitivity of different model assumptions, or even just checking convergence of individual runs of the same analysis, the question arises: are a given pair of tree sets the same? And if they are not the same, how do they differ? Results: We provide DensiTree 3, an interactive tool for inspecting pairs of sets of trees that allow visualising both tree sets using a single panel. Incorporation of CCDs provide better summary trees, taxon orderings and extra functionality like rogue detection, making it easier to interpret tree samples. Furthermore, a clade comparison graph allows inspection of differences in clade support and clade heights linked to the double-DensiTree panel. Together, these visualisations of tree sets make it easy to identify potential differences in the tree sets and interactively inspect these differences. Furthermore, recent advances in conditional clade distributions (CCDs) to represent tree distributions have been incorporated in DensiTree 3, and the most visible part of the user interface has been updated for a more modern look. Availability: DensiTree 3 is freely available from https://cs.auckland.ac.nz/~remco/DensiTree/. The program is licensed under GPL and source code is available via the link above.

15
jaxon: a differentiable, GPU-native simulator for peripheral-nerve fiber models

Lung, D.; Haberbusch, M.

2026-07-31 bioengineering 10.64898/2026.07.30.741846 medRxiv
Top 0.1%
2.5%
Show abstract

jaxon is an open-source, fully differentiable and GPU-native reimplementation of the canonical peripheral-nerve fiber models in JAX/Jaxley: the myelinated McIntyre-Richardson-Grill (MRG) and Sweeney axons and the un-myelinated Sundt and Rattay C-fibers. It reproduces NEURONs extracellular mechanism through a custom backward-Euler coupled intracellular/periaxonal double-cable solver, agreeing with PyFibers-wrapped NEURON on 99.6% of 943 activation-threshold configurations within 1% and matching conduction velocity to machine precision. Because the entire forward model is expressed in JAX, it is both vectorized--simulating whole fiber populations in parallel and reaching a geometric-mean [~]820x speedup at N = 100,000 fibers on a single GPU--and differentiable, so extracellular-stimulation parameters (per-contact amplitudes, waveform shape, and electrode position) can be optimized directly through the cable equation rather than grid-searched. jaxon slots into existing peripheral-nerve modeling pipelines as a gradient-enabled, population-scale replacement for the NEURON forward solver.

16
DSSNA: An Open-Source GROMACS Module for Automated Analysis of Nucleic Acid Secondary and Tertiary Structure in Molecular Dynamics Simulations

Gorelov, S.; Konevega, A.; Shvetsov, A.

2026-09-27 bioinformatics 10.64898/2026.09.25.754511 medRxiv
Top 0.1%
2.5%
Show abstract

This work presents DSSNA (Define Spatial Structure of Nucleic Acids) v2026, a free and open-source standalone GROMACS module for the automated analysis of nucleic acid structure based on atomic coordinates. DSSNA reproduces the core functionality of the X3DNA and DSSR approach while extending it to the analysis of molecular dynamics trajectories through integration with the GROMACS software package. The algorithm identifies and classifies structural features, including canonical and noncanonical base pairs, hydrogen-bond networks, stacking interactions, helices, and many other elements of nucleic acid secondary and tertiary structure. Its modular output system enables users to select the structural metrics required for a particular analysis, while the use of neighbor-search algorithms and data-processing capabilities facilitates the analysis of large trajectory datasets. The performance and applicability of DSSNA were demonstrated using a molecular dynamics trajectory of a GUAA tetraloop mutant of the sarcin-ricin domain from Escherichia coli 23S ribosomal RNA (PDB ID: 1MSY). The analysis showed that only a subset of the observed base pairs and stacking interactions remains stable throughout the trajectory. Persistent canonical base pairs formed the structural core responsible for maintaining the secondary-structure profile, whereas most noncanonical base pairs and stacking interactions were transient. The results demonstrate that DSSNA can be used to characterize both static nucleic acid structures and the temporal evolution of structural interactions in molecular dynamics simulations. The work also provides a glossary of terms relevant to the analysis and interpretation of nucleic acid structures.

17
sRNAMap: a lightweight, browser-based web application for small RNA mapping, analysis and visualisation

Reuter, M.; De Hayr, L.; Ang, C. C. W.; Willemsen, W.; Kay, G. A.; Schnettler, E.; Kohl, A.; Parry, R.

2026-09-24 bioinformatics 10.64898/2026.09.22.753470 medRxiv
Top 0.1%
2.4%
Show abstract

Small RNA (sRNA) sequencing is widely used to study siRNA, miRNA and piRNA pathways and to profile sRNAs derived from viruses, transposons and host transcripts. However, many sRNA workflows rely on command-line mapping and separate software for downstream analysis and visualisation. We present sRNAMap, an HTML5/JavaScript application for mapping and analysing sRNA sequencing data. sRNAMap accepts either raw FASTA/FASTQ reads or pre-aligned BAM files. For raw reads, sRNAMap uses a k-mer-seeded alignment algorithm that runs directly in the browser using parallel Web Workers where supported. It generates strand-specific per-base coverage, 5'- and 3';-end profiles, read-length distributions and nucleotide-bias summaries, with optional library-size normalisation. It also quantifies characteristic read-overlap signatures, including 5';-to-5'; overlaps associated with ping-pong-like processing. Additional modules quantify phased sRNA production, non-templated 3'- and 5'-additions, and sequence diversity. Analyses can be saved and restored as JSON or exported as self-contained HTML reports containing figures and analysis metadata. Benchmarking against Bowtie 2 under approximately matched alignment settings using a representative virus-infected arthropod small-RNA dataset showed highly concordant mapping profiles. Per-position depth showed an R^2 of approximately 0.998, while 5';- and 3';-end counts showed R^2 values of approximately 0.97. sRNAMap is available at https://github.com/rhparry/sRNAMap under the MIT licence.

18
scPyviewer: a Python-native interactive viewer from AnnData single-cell data

Xuan, H.; Huang, Y.; Bian, J.; Liu, X.

2026-08-31 bioinformatics 10.64898/2026.08.26.747418 medRxiv
Top 0.1%
2.4%
Show abstract

Motivation: Interactive tools that let non-programmers explore an analyzed single-cell dataset, its embeddings, gene expression, cell metadata, and marker genes, have become standard laboratory infrastructure. Every actively maintained tool in this space (ShinyCell, ScRDAVis, sCIRCLE, scViewer) is built on R Shiny and requires a Seurat object as input. Laboratories whose primary analysis pipeline is Python/scanpy, the dominant framework for single-cell RNA-seq, spatial, and multi-omic analysis, therefore have no lightweight, language-native option that pairs a shareable web-based viewer with a scriptable Python API: sharing a scanpy result means either exporting to Seurat first or handing over a notebook that only a programmer can run. Results: We present scPyviewer, a web-based viewer that ingests AnnData objects directly and reproduces the core interaction patterns of the incumbent R Shiny tools without leaving the Python stack. In a feature-parity audit against three actively maintained R Shiny incumbents, scPyviewer matches or exceeds every baseline capability (7/7); among these, it uniquely offers native AnnData ingestion with no Seurat conversion, and cross-dataset comparison over shared genes and matched cell-type composition. Benchmarked head-to-head against the R/Seurat rendering substrate the incumbents are built on, identical operations, identical data, across three datasets spanning 22,315 to roughly 313,000 cells, scPyviewer renders every core view faster at every scale tested (up to 3.6x on a single view) and at a fraction of the memory (5.2x lower on the smallest dataset). At the largest scale tested, the gap becomes categorical rather than incremental: scPyviewer completes every view on a 313,000-cell dataset while the Seurat substrate exhausts an 8 GB memory budget and fails outright. Beyond the interactive app, scPyviewer installs via pip or conda and exposes a public Python API that returns Matplotlib figures and pandas tables for scripted, publication-ready output. Availability and implementation: scPyviewer is implemented in Python 3.11 (scanpy 1.11.5, anndata 0.12.19, streamlit 1.59.2, plotly 6.9.0) and distributed with a one-command reproduction interface that installs pinned dependencies, regenerates the benchmark and all figures, and launches the interactive app. Source code is available at https://github.com/xuan13hao/scPyviewer.git.

19
From Prompt to Provenance: BloClaw, a Capability-Gated AI4S Workstation for Auditable Computational Biology

qin, y.; Pang, J.; Zhang, X.

2026-09-01 bioinformatics 10.64898/2026.08.26.747436 medRxiv
Top 0.2%
2.3%
Show abstract

Scientific agents can produce plausible answers while remaining unable to establish whether the computation behind an answer is executable, recoverable, or reproducible. We present BloClaw, an AI4S workstation built around a simple principle: a scientific agent should know what it can do, show how it did it, and state what remains unvalidated. Each capability declares an execution state, input constraints, dependencies, expected outputs, and scientific limitations. Natural-language requests are translated into structured tasks, validated against this registry, executed through scientific tools, and recorded in a provenance-aware Living Lab Notebook. The system is designed to detect invalid inputs, failed tool calls, missing dependencies, and remote timeouts, and to route them to repair, retry, or escalation. The implemented and tested scope comprises RDKit-based molecular property and rule screening, protein structure analysis, docking-pose inspection, 3D visualization, and structured reporting. We demonstrate the workflow on a PubChem-retrieved osimertinib structure and a supplied 6LU7 docking artifact: the former yields deterministic descriptors (molecular weight 499.619 Da, cLogP 4.5098, TPSA 87.55 A^2), while the latter contains 2,387 protein ATOM records, 309 residues, and nine pose records. These examples are workflow demonstrations, not efficacy or affinity studies. Beyond retrospective prediction, the manuscript specifies a prior-minimized constructive mode in which a desired function is compiled into explicit physical, chemical, and systems constraints, candidate mechanisms are simulated, and observations are reintroduced for calibration and falsification; this is a proposed extension rather than a result of the present case studies. We describe an evaluation protocol that compares BloClaw with a standard single-agent workflow and fixed-script execution using task completion, scientific correctness, recovery success, provenance completeness, reproducibility, human review time, latency, and cost. This manuscript reports the system design, verified capability boundary, deterministic software artifacts, and a reproducible evaluation protocol; it does not claim benchmark improvements before those experiments are run. BloClaw is an execution and accountability layer for AI-assisted research, complementing expert review and experimental validation rather than replacing them.

20
biomes: An R package for reproducible occurrence-to-biome classification using 31 global biome schemes

Gross, H. C.; Zizka, A.; Fischer, J.-C.; Walentowitz, A.

2026-10-01 bioinformatics 10.64898/2026.09.25.754345 medRxiv
Top 0.2%
2.2%
Show abstract

Abstract 1. Biomes are continental-scale vegetation units widely used in ecological and evolutionary research, often together with large-scale species-distribution data. Many conceptually distinct biome schemes exist, differing in the underlying definition, delineation methodology and spatial resolution, yet most studies using biomes default to a few readily available schemes rather than choosing the one best suited to the research question. 2. We present biomes, an R package distributing spatially explicit raster layers of 31 published global biome schemes in a harmonised format at a 10 x 10 km resolution, together with metadata and a concise description. To facilitate their use, biomes provides a user-friendly classification workflow to classify occurrence records into specific biomes and a data-driven ranking algorithm to help researchers to choose the most suitable biome scheme for their data and research question in a transparent, reproducible way. 3. The biomes workflow can be applied to any dataset of georeferenced terrestrial occurrences. It (1) accepts either user-provided occurrence records or records downloaded by the package, (2) ranks the schemes according to their fit to the occurrence data, (3) assigns the records to specific biomes, and (4) summarises the resulting taxon-biome patterns. We demonstrate this workflow using 17,030 occurrence records of 185 species of Bombacoideae (Malvaceae). The analysis identified the vegetation-based biome scheme of Ramankutty and Foley (1999) as the best fit and recovered the forest and savanna biome signal known in the group from the literature, with tropical evergreen woodland being the biome with the largest share of records (46.1%) and highest number of species (162 of 185 species; 87.6%). 4. biomes provides user-friendly access to technically standardised and spatially explicit layers of 31 biome schemes, and thereby enables the transparent, data-driven choice of biome schemes tailored to a specific research data and questions, improving the reproducibility and the specificity of biome use across ecological and evolutionary research.