SMILES

Item	Value
Format ID	smi
Extensions	.smi, .txt
Read	Yes
Write	Yes
Registry role	Reader, file writer, frame writer
Data level	Coordinates on read; graph required on write

SMILES record IO with graph-derived charge/multiplicity and canonical SMILES writing.

Python

from molop import AutoParser

frame = AutoParser("molecules.smi")[0][0]
print(frame.to_canonical_SMILES(), frame.coords.shape)

Output

For CCO ethanol, output is similar to CCO (3, 3).

The trailing name is outside the parsed contract and three-dimensional coordinates are not preserved.

Feature	Support	Scope	Limits
Reader	Supported	Non-empty SMILES records; first whitespace token parsed; 2D coordinates, graph, formal charge/radical, charge, and multiplicity derived by RDKit.	Trailing record names or columns are not part of the advertised parsed-data contract; input 3D coordinates cannot be preserved.
Writer graph policy	Supported	Canonical graph-derived SMILES writer with strict graph semantics.	Coords-only rendering is not the default writer contract.
Registry conversion	Supported	Gaussian output structures can be converted to SMILES through the registry.	Conversion depends on successful graph recovery or transformation.