Ethanol — SMILES String (.smi)
Ethanol as a single tab-delimited SMILES record, the most compressed member of this family: three heavy atoms with every hydrogen implicit and no geometry whatsoever. Round-tripping molfile to SMILES and back is the classic lossy conversion, and this pair is the reference for it.
CCO ethanol
Specifications
- Format
- SMILES
- Records
- 1
- Smiles
- CCO
- Delimiter
- tab
- Heavy Atoms
- 3
- Hydrogens
- implicit
- Coordinates
- none
Testing contract
Expected to pass- Scenario
- Parse the SMILES string, add explicit hydrogens, and compare the resulting formula with the paired molfile.
- Expected result
- The molecular formula comes out as C2H6O with nine atoms after hydrogens are added, matching the molfile's atom count while carrying none of its coordinates.
What is a .smi file?
A .smi file holds SMILES strings — a line notation that encodes a molecular graph as text. Atoms are written as element symbols, aromatic atoms in lower case, bonds as `-`, `=`, `#`, branches in parentheses, and rings as matching digit labels, with stereochemistry expressed by `/`, `\\`, and `@` markers. Files typically carry one SMILES per line with an optional whitespace-separated identifier, and a canonical SMILES is a unique string for a given structure.
How to use this file
Use an example .smi file to test SMILES parsers, canonicalisers, and structure-search tooling, verifying ring-closure and aromaticity handling, stereochemistry round-tripping, and that an invalid string is rejected rather than partially parsed.
How to use this file for testing
“Ethanol — SMILES String (.smi)” is a deterministic Novus Examples fixture for Scientific data, Editor testing, Conversion testing. Citation catalogs (BibTeX, RIS), chemistry structures (MDL Molfile, PDB), and gridded binary data (NetCDF, FITS) — for testing reference managers, molecule viewers, and scientific-data loaders.
Documented properties for this file: 1 records · SMILES. Compare results against paired or grouped companions on this page when present (clean↔damaged, searchable↔scanned, or format twins) so scores stay reproducible across runs.
Download the file once, keep the path stable in CI or local scripts, and treat the spec table as the contract: dimensions, seeds, field lists, and roles are intentional. Corrupt or invalid samples are labelled as such — expect parsers to fail loudly rather than silently accept them.
Scientific fixtures are small, valid, and fully synthetic — no real organism, patient, sample, or observation. Point your parser or loader at the file and check it reads the documented records, variables, or headers; binary formats ship a readable twin or metadata listing for comparison.
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