Acceptable input and output ligand file formats are:

  • mol2 (i.e. Tripos format)
    Of the possible ligand input formats, only mol2 can be used if you wish to set ligand atom types manually.
  • mol (i.e. MDL sd format)
    Files in mol format may also have the extension .mdl or .sdf.

Acceptable input protein file formats are:

  • pdb (.pdb or .ent)
  • mol2

« Return to search results

Need more help?
Contact CCDC Support.