Galaxy | Tool Preview

Screen (version 1.1.4+galaxy0)
Enter SMILES string or Mol file.
Input file in mol/sdf format
Input file in SDF or JSON format, for comparison
(1.0 means identical)
(1.0 means identical)
Default is rdkit
Default is the Tanimoto coefficient
Find single fragment if more than one (hac = biggest by heavy atom count, mw = biggest by mol weight )
Minimum number of heavy atoms for a candidate to pass screening
Maximum number of heavy atoms for a candidate to pass screening
Minimum molecular weight for a candidate to pass screening
Maximum molecular weight for a candidate to pass screening

What this tool does

Screen a library against a compound, filtering by fingerprint similarity and a number of other properties.

Input

- Compound library in SDF Format
- Compound to screen against in SMILES or SDF Format
- Type of fingerprint
- Required molecular weight and heavy atom count

Output

SD-file of screened compounds, with new 'Similarity' property.