SMILES Library — Ten Structures Including Aromatics and Salts (.smi)
Ten tab-delimited SMILES covering the notation features that trip parsers: lowercase aromatic atoms, ring-closure digits, branch parentheses, explicit charges in brackets and a dot-disconnected salt. Every structure is small enough to verify by hand.
C methane
O water
CCO ethanol
c1ccccc1 benzene
CC(=O)O acetic acid
C1CCCCC1 cyclohexane
N ammonia
C(=O)=O carbon dioxide
CC(C)O propan-2-ol
[Na+].[Cl-] sodium chloride
Specifications
- Records
- 10
- Delimiter
- tab
- Aromatic Notation
- lowercase c1ccccc1
- Ring Closures
- true
- Charged Species
- [Na+].[Cl-]
- Disconnected Components
- 1
- Branches
- true
Testing contract
Expected to pass- Scenario
- Parse each SMILES record and report its heavy-atom count and the number of disconnected components.
- Expected result
- All ten parse, benzene resolves to six aromatic carbons in a ring, and [Na+].[Cl-] reports two disconnected components rather than one two-atom molecule.
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
“SMILES Library — Ten Structures Including Aromatics and Salts (.smi)” is a deterministic Novus Examples fixture for Scientific data, Editor testing, Data import. 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: 10 records. 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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