Cheminformatics

A Guide to Cheminformatics

The Molfile Format

Molfile is a text-based file format used for storing and transmitting molecular structures. Although molfiles are most commonly used in organic chemistry, the format succeeds to varying degrees in representing inorganic and organometallic molecules as well.

Example

Key features of the molfile format can be seen using methylamine as an example. The carbon atom sits at index 1 and the nitrogen atom sits at index 2.

CWRITER308281317412D
Created with ChemWriter - http://chemwriter.com 2 1 0 0 0 0 0 0 0 0999 V2000 67.4074 -47.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.0677 -42.2503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 M END
Methylamine structure and molfile

External Resources