Format

Description

SMILES

Simplified Molecular Input Line Entry System — a line notation for representing molecular structures as text strings.

SMARTS

An extension of SMILES used to describe molecular patterns and substructure queries.

InChI

International Chemical Identifier — a standardized, non-proprietary textual identifier for chemical substances.

PNG

Portable Network Graphics — exports a raster image of the molecular structure or document.

BMP

Bitmap image format — exports an uncompressed raster image of the structure.

GIF

Graphics Interchange Format — exports a compressed raster image, useful for simple structure diagrams.

SVG

Scalable Vector Graphics — exports a resolution-independent vector image of the structure, ideal for publications and presentations.

CML

Chemical Markup Language — an XML-based format for representing molecular and chemical information.

CDXML

ChemDraw XML — an XML-based format compatible with ChemDraw and other chemistry software.

PDB

Protein Data Bank format — used to represent 3D structural data of large biomolecules such as proteins and nucleic acids.

MOLFILE

MDL Molfile — a widely used format for representing single molecular structures, including atoms, bonds, and connectivity.

SDFILE

Structure Data File — an extension of the Molfile format used to store multiple molecular structures along with associated data fields.