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This is a major release that modernises the package, upgrades the API endpoint, and adds all features from PyBMRB 3.0.
webapi.bmrb.wisc.edu/v2 to the current
api.bmrb.io/v2. All network calls now target the new
endpoint automatically.httr (archived) to
httr2 (>= 1.0.0).JSON parsing migrated from rjson to
jsonlite for better null handling and consistent behaviour
across platforms.?format=zlib
compression, matching PyBMRB/pynmrstar behaviour, and decompressed with
memDecompress().get_data() function is replaced by
get_cs_data().hist_cs() function is replaced by
cs_hist().plotly for fully interactive spectra
instead of static ggplot2 images.cs_from_bmrb() — fetch per-entry chemical shifts from
BMRB as a nested list (dataset → chain → seq_id → atom → ppm
value).cs_from_file() — parse local NMR-STAR .str
files using a pure-R NMR-STAR 3 parser (no external C library
required).cs_table() — flat data.frame form of per-entry chemical
shifts.cs_to_df(), cs_peek(),
cs_summary() — data inspection helpers.get_cs_data() — database-wide chemical shift query with
filtering by pH, temperature, ambiguity code, and outlier removal.get_2d_cs_data() — paired 2D chemical shift data for
two atoms in the same residue.get_cs_from_bmrb_db() — raw BMRB search results (no
filtering).n15hsqc() — simulate an interactive 1H-15N HSQC
spectrum.c13hsqc() — simulate an interactive 1H-13C HSQC
spectrum.tocsy() — simulate an interactive 1H-1H TOCSY
spectrum.generic_2d() — any two-atom 2D correlation with
optional sequence-walk tracing.create_n15hsqc_peaklist(),
create_c13hsqc_peaklist(),
create_tocsy_peaklist(), create_2d_peaklist()
— build peak lists without plotting.export_peak_list() — export peak lists to CSV or Sparky
format.cs_hist() — interactive 1D chemical shift distribution
as histogram, box plot, or violin plot.cs_hist2d() — 2D correlation heat-map or contour
plot.conditional_cs_hist() — distribution conditioned on
known chemical shifts of other atoms in the same residue.bmrb_test() — three-step connectivity self-test.bmrb_debug_entry() — diagnostic for entry fetch
failures.bmrb_search() — BMRB instant search.bmrb_pdb_ids() / bmrb_from_pdb() —
cross-reference PDB IDs.bmrb_citation() — retrieve entry citations in
BibTeX/text/JSON-LD.bmrb_upload_entry() — upload a local NMR-STAR file for
temporary BMRB-hosted access (7-day token).filter_cs_outliers(), cs_stats() —
chemical shift statistics.standard_amino_acids(),
standard_nucleic_acids() — residue code reference
vectors.null
values in loop rows — unlist() was dropping nulls; replaced
with vapply()."columns" key (not "tags") matching the
current BMRB API response format.{"entry_id": VALUE} wrapper structure returned by the
non-zlib endpoint.n15hsqc() and c13hsqc()
functions.get_data() for chemical shift statistics.hist_cs().These binaries (installable software) and packages are in development.
They may not be fully stable and should be used with caution. We make no claims about them.
Health stats visible at Monitor.