Galaxy | Tool Preview

Compound search (version 3.1.1+galaxy0)
Valid file types are: SDF, MOL, MOL2, CML, InChI, SMILES, and PDB
Specify a SMARTS Pattern for your search.
Print matching molecules only when the number of heavy atoms equals the number of atoms in the SMARTS pattern

What this tool does

Uses the Open Babel Obgrep to search for molecules inside multi-molecule files (e.g. SMI, SDF, etc.) or across multiple files. Not all SMARTS features from the original implementation in the Daylight Toolkit are supported by OpenBabel; please have a look here.

The search query can be submitted either as a single SMARTS pattern or as a file containing multiple SMARTS patterns.



Same as input format.