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Generate conformers (version 1.1.4+galaxy0)

Input file:

Input file in SDF format

Number of conformers to generate:

RMSD threshold:

If a conformer is too similar to those already generated (below the RMSD threshold), it is discarded and regenerated.

Number of attempts:

Conformers which are below the RMSD threshold are regenerated. This parameter controls how many times this regeneration should be attempted before giving up.

Cluster method:

RMSD, TFD (torsion fingerprint deviation) or no clustering.

Energy minimisation iterations:

Number of EM iterations using the MMFF force field. Default is 0 (i.e. no EM).

What this tool does

This tool generates conformers for a set of input molecules, using the chemistry toolkit RDKit.

Input

- Molecules in SDF format

- A number of other parameters can be set; the most important include the number of conformers to generate and the minimum RMSD difference between them.

Output

SD-file containing generated conformers.