Chemical File Format - Converting Between Formats

Converting Between Formats

OpenBabel and JOELib are freely available open source tools specifically designed for converting between file formats. Their chemical expert systems support a large atom type conversion tables.

babel -i input_format input_file -o output_format output_file

For example, to convert the file epinephrine.sdf in SDF to CML use the command

babel -i sdf epinephrine.sdf -o cml epinephrine.cml

The resulting file is epinephrine.cml.

A number of tools intended for viewing and editing molecular structures are able to read in files in a number of formats and write them out in other formats. The tools JChemPaint (based on the Chemistry Development Kit), XDrawChem (based on OpenBabel), Chime, Jmol and Mol2mol fit into this category.

MDL MOL file can be converted to wikipedia recommended SVG graphics format by Mol2Svg converter freeware.

Read more about this topic:  Chemical File Format

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