chemdiff is a graphical Indigo-based utility for finding duplications and visual comparison of two files containing multiple structures. SDF, SMILES, CML, MOLFILE input formats are supported. Files can contains large amount of molecules.

There are at least three use cases:


compare 2 sets of molecules


find duplicates in a single set of molecules


test whether a specified molecule (or some set of molecules) belongs to another set of molecules


This manual page was written by Daniel Leidert <[email protected]>, for the Debian GNU/Linux system (but may be used by others).