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MOL2 to SDF Converter

Move structures out of modelling software and into the SDF ecosystem without losing the three-dimensional geometry.


Why SDF rather than SMILES

SDF keeps the coordinates and per-record data fields. If you are moving a modelled or docked structure into a compound database, that context is worth preserving — SMILES would throw away the geometry entirely.

What is lost

SYBYL atom types and partial charges are not part of the SDF specification. If downstream tools need them, re-run atom typing after conversion rather than assuming they survived.

Multi-substructure MOL2 files

Some MOL2 files describe a complex as several named substructures. Converted to SDF, these become one record per molecule in the file.

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