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raven-toolbox 3.0.0b1
Pre-release
Pre-release
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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_fluxesreplacesfollow_changed— acompareFluxesport, following RAVEN
droppingfollowChanged/followFluxes/mapCompartments.comparison.compare_modelsgained EC-code / metabolite-name / equation overlap matrices,
folded fromcompareRxnsGenesMetsComps.- New:
curation.rename_model_genes, ported fromrenameModelGenes. - New:
curation.get_gene_data,download_genome_data,process_protein_fasta_file— the
genome-data cluster. - New:
manipulation.replace_metabolite, ported fromreplaceMets. - New:
gapfilling.find_leak_metabolite, ported fromfindLeakMetabolite. - New:
manipulation.remove_bad_reactions, ported fromremoveBadRxns. - New:
gapfilling.gap_report, ported fromgapReport. - New:
analysis.trace_flux_path, ported fromtraceFluxPath. - New:
analysis.get_flux_z/analyze_sampling, ported fromgetFluxZ/analyzeSampling. - New:
analysis.fit_parameters, ported fromfitParameters. - New:
utils.guess_composition, ported fromguessComposition. - New:
analysis.walk_fluxes/FluxWalker, ported fromwalkFluxes. - New:
analysis.get_min_nr_fluxes, ported fromgetMinNrFluxes. - New:
utils.generate_new_ids, ported fromgenerateNewIds. init.ftinitimplements the metabolomics production-bonus (metabolomics=,prod_weight=).init.ftinitreproducibility parameters renamed:strict_gap/canonicalare 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_modelboundary-reaction detection is now structural, matching RAVEN.manipulation.convert_to_irreversiblenow splits exchange reactions too, carries a negative
objective coefficient onto the reverse reaction, and gained an optionalrxnsrestriction.conditions.apply_conditionraises on unknown charge during charge balancing instead of
silently miscalculating.annotation.load_delta_g_csvnow always records CSV values literally, matchingdeltaGCSV.manipulation.remove_dead_end_reactionsdead-end detection is now bounds-blind, matching RAVEN.analysis.get_min_nr_fluxesno longer crashes withGurobiErrorreading fluxes from an
infeasible solve.analysis.fseofgained an explicitmin_targetscan-floor override.- Fixed six redundant-calculation hot spots:
merge_linear, batchedadd_reactionscallers,
analyse_topology,trace_flux_path,remove_dead_end_reactions,find_task_essential_reactions. random_samplingandfill_gaps_fast_lpparallelized withProcessPool.io.write_yaml_modelfixed: an infinite/NaN bound wrote as a bare word instead of the YAML
token;sort_ids=Truedropped the!!omaptag oncompartments; unknownmetaDatafields
are now preserved on write; emptygene_reaction_ruleis now dropped.read_yaml_modeltreats
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.