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Compound search (version 3.1.1+galaxy0)

Molecular input file:

Valid file types are: SDF, MOL, MOL2, CML, InChI, SMILES, and PDB

Input:

SMARTS Pattern:

Specify a SMARTS Pattern for your search.

Perform an inverted search, i.e. print non-matching molecules:

Print a molecule only if the pattern occurs this often inside the molecule:

Only print the name of the molecules:

Full match:

Print matching molecules only when the number of heavy atoms equals the number of atoms in the SMARTS pattern

Print the number of matches:

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.

Input

- SD-Format

- SMILES Format

Output

Same as input format.