ProteinQure MonomerBank (demo)

A minimal public snapshot of a non-canonical amino acid / peptide monomer dataset, automatically archived to Zenodo with a citable DOI on every GitHub release via Zenodo's native GitHub integration (no CI, no secrets).

Contents

The dataset is a 100-row subset of release_status: public monomers, provided in two equivalent forms — every row in one has a matching record in the other:

• data/monomers.csv — flattened, one monomer per row.
• data/monomers.yaml — the same 100 monomers in the full database schema (nested).

Schema

Both files describe the same fields; the CSV flattens the nested YAML structure.

YAML field	CSV column	Description
id_pq	id_pq	Stable ProteinQure monomer identifier (primary key).
name	name	Human-readable monomer name.
id (list)	id	Short code(s) / symbol(s) for the monomer.
iupac	iupac	IUPAC name.
iupac_condensed	iupac_condensed	Condensed IUPAC / short symbol.
inchikey	inchikey	InChIKey hash of the structure.
type	type	Monomer type (e.g. n_cap, c_cap, backbone class).
type_monomer	type_monomer	Position/role class (e.g. terminal).
natural_analog	natural_analog	One-letter natural amino-acid analog, or X if none.
release_status	release_status	Release visibility — always public in this snapshot.
smiles.unprotected	smiles_unprotected	SMILES of the unprotected monomer.
smiles.unprotected_attachment	smiles_unprotected_attachment	SMILES with attachment-point (*) annotations.
smiles.unprotected_attachment_groups	(YAML only)	Attachment-group SMILES variant.
external_refs	external_refs	Cross-references to external databases (see below).
comment	comment	Free-text note, or empty/null.

external_refs is a list of { entity, reference_id } pairs in YAML (e.g. pubchem_id, chembl_monomer, helm_standard_library), flattened in CSV as entity:reference_id items joined by ;.

Citation & archiving

Releases are archived to Zenodo automatically through the native GitHub↔Zenodo webhook. Each release (vX.Y.Z) mints a new version DOI under a stable concept DOI that always resolves to the latest version. Published Zenodo versions are immutable — corrections ship as a new release, not an edit.

DOI	Points to	Record
Concept — 10.5072/zenodo.548190	always the latest version	https://sandbox.zenodo.org/records/548190
Version v0.1.0 — 10.5072/zenodo.548191	this specific release	https://sandbox.zenodo.org/records/548191
Version v0.2.0 — 10.5072/zenodo.548264	this specific release (current latest)	https://sandbox.zenodo.org/records/548264

Cite this dataset (BibTeX)

@dataset{proteinqure_monomerbank_demo,
  author    = {ProteinQure},
  title     = {{MonomerBank (demo)}},
  year      = {2026},
  publisher = {Zenodo},
  doi       = {10.5072/zenodo.548190},
  url       = {https://sandbox.zenodo.org/records/548190},
  note      = {Sandbox/demo record --- non-permanent DOI; concept DOI resolves to the latest version}
}

The concept DOI (10.5072/zenodo.548190) is recommended — it always cites the latest version. To cite this exact release, swap in the version DOI 10.5072/zenodo.548191.

Contributing

See CONTRIBUTING.md for how to propose or add a monomer.

License

Data is licensed under CC-BY-4.0.