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raven-toolbox 3.0.0b1

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@github-actions github-actions released this 08 Sep 06:39
· 24 commits to develop since this release

First beta toward 3.0, matching the upcoming MATLAB RAVEN 3.0 beta.

  • keep ftinit() as the only extraction pipeline.
  • analysis.compare_fluxes replaces follow_changed — a compareFluxes port, following RAVEN
    dropping followChanged/followFluxes/mapCompartments.
  • comparison.compare_models gained EC-code / metabolite-name / equation overlap matrices,
    folded from compareRxnsGenesMetsComps.
  • New: curation.rename_model_genes, ported from renameModelGenes.
  • New: curation.get_gene_data, download_genome_data, process_protein_fasta_file — the
    genome-data cluster.
  • New: manipulation.replace_metabolite, ported from replaceMets.
  • New: gapfilling.find_leak_metabolite, ported from findLeakMetabolite.
  • New: manipulation.remove_bad_reactions, ported from removeBadRxns.
  • New: gapfilling.gap_report, ported from gapReport.
  • New: analysis.trace_flux_path, ported from traceFluxPath.
  • New: analysis.get_flux_z / analyze_sampling, ported from getFluxZ/analyzeSampling.
  • New: analysis.fit_parameters, ported from fitParameters.
  • New: utils.guess_composition, ported from guessComposition.
  • New: analysis.walk_fluxes / FluxWalker, ported from walkFluxes.
  • New: analysis.get_min_nr_fluxes, ported from getMinNrFluxes.
  • New: utils.generate_new_ids, ported from generateNewIds.
  • init.ftinit implements the metabolomics production-bonus (metabolomics=, prod_weight=).
  • init.ftinit reproducibility parameters renamed: strict_gap/canonical are now
    prove_abs_gap/resolve_ties, with corrected determinism numbers.
  • ftINIT task gap-filling now edits the reference model in place instead of copying it — ~23%
    faster on a genome-scale extraction.
  • Fixed three ftINIT/task-essential bugs: a task-essential boundary default, a checkpoint
    file-handle leak, and a non-finite tie-break objective.
  • manipulation.close_model boundary-reaction detection is now structural, matching RAVEN.
  • manipulation.convert_to_irreversible now splits exchange reactions too, carries a negative
    objective coefficient onto the reverse reaction, and gained an optional rxns restriction.
  • conditions.apply_condition raises on unknown charge during charge balancing instead of
    silently miscalculating.
  • annotation.load_delta_g_csv now always records CSV values literally, matching deltaGCSV.
  • manipulation.remove_dead_end_reactions dead-end detection is now bounds-blind, matching RAVEN.
  • analysis.get_min_nr_fluxes no longer crashes with GurobiError reading fluxes from an
    infeasible solve.
  • analysis.fseof gained an explicit min_target scan-floor override.
  • Fixed six redundant-calculation hot spots: merge_linear, batched add_reactions callers,
    analyse_topology, trace_flux_path, remove_dead_end_reactions, find_task_essential_reactions.
  • random_sampling and fill_gaps_fast_lp parallelized with ProcessPool.
  • io.write_yaml_model fixed: an infinite/NaN bound wrote as a bare word instead of the YAML
    token; sort_ids=True dropped the !!omap tag on compartments; unknown metaData fields
    are now preserved on write; empty gene_reaction_rule is now dropped. read_yaml_model treats
    a null genes/reactions/metabolites key as empty.
  • Parameter defaults measured and unified: BLAST/DIAMOND/HMMER threading, homology
    min_align_len/evalue, get_init_model.allow_excretion.
  • Removed io.export_model_to_sif — a mislabeled port of a MATLAB function that never existed.