Bundled property datasets

ECNet ships curated SMILES/target pairs as package data under ecnet/datasets/data/. Load them with the ecnet.datasets.load_* helpers (see ecnet.datasets). Units conventions for blend helpers are summarized in Units and numeric conventions.

These cards describe what the package actually distributes. Compound-level literature provenance is not encoded in the bundled .smiles / .target files; do not treat compound counts or property labels as a substitute for primary citations.

Common attributes

Field	Value
Format	Parallel UTF-8 text files: one SMILES string per line (*.smiles) and one numeric target per line (*.target), same row order and length
Package path	src/ecnet/datasets/data/ (installed as package data)
Access	from ecnet.datasets import load_<prop>; optional as_dataset=True returns QSPRDatasetFromFile
Default descriptors	Built at load/train time via PaDEL (backend='padel'); alvaDesc is optional and licensed separately
License	Distributed with ECNet under the project MIT license
Limitations	No silent unit conversion in ECNet.fit; descriptor backends may be slow or unavailable without Java (PaDEL) or an alvaDesc license

Property cards

Counts below are the number of lines in the bundled .smiles files at the time of documentation (one compound per line).

Boiling point (bp)

• Loader: load_bp

• Files: bp.smiles, bp.target

• Size: 205 compounds

• Target unit: °C

• Scope: Boiling-point regression targets paired with SMILES

Cetane number (cn)

• Loader: load_cn

• Files: cn.smiles, cn.target

• Size: 460 compounds

• Target unit: Cetane number (dimensionless scale as stored)

• Scope: Ignition-quality targets for fuel-like structures

Cloud point (cp)

• Loader: load_cp

• Files: cp.smiles, cp.target

• Size: 43 compounds

• Target unit: °C

• Scope: Cloud-point targets; blend I/O for cloud_point is also °C (Units and numeric conventions)

Kinematic viscosity (kv)

• Loader: load_kv

• Files: kv.smiles, kv.target

• Size: 213 compounds

• Target unit: mm²/s (cSt) at 313 K

• Scope: Viscosity targets for the KV blend helper (cSt)

Lower heating value (lhv)

• Loader: load_lhv

• Files: lhv.smiles, lhv.target

• Size: 388 compounds

• Target unit: MJ/kg (= kJ/g as documented in the loader)

• Scope: Heating-value regression targets

Motor octane number (mon)

• Loader: load_mon

• Files: mon.smiles, mon.target

• Size: 308 compounds

• Target unit: MON (dimensionless scale as stored)

• Scope: Motor octane targets

Melting point (mp)

• Loader: load_mp

• Files: mp.smiles, mp.target

• Size: 147 compounds

• Target unit: °C

• Scope: Melting-point regression targets

Pour point (pp)

• Loader: load_pp

• Files: pp.smiles, pp.target

• Size: 41 compounds

• Target unit: °C

• Scope: Pour-point regression targets (smallest bundled set)

Research octane number (ron)

• Loader: load_ron

• Files: ron.smiles, ron.target

• Size: 308 compounds

• Target unit: RON (dimensionless scale as stored)

• Scope: Research octane targets

Yield sooting index (ysi)

• Loader: load_ysi

• Files: ysi.smiles, ysi.target

• Size: 558 compounds

• Target unit: Unified YSI scale as stored

• Scope: Sooting-tendency targets

Repository research archive (databases/)

The top-level databases/ directory (CSV masters and a filter script) is a non-install research archive. It is excluded from wheels and sdists and is not required to use the installed package. See databases/README.md in the source repository.