I have a compound lib with ~5000 structures in an sdf created with InstantJChem.
Generation of a CF descriptor using generatemd was done:
- generatemd c library.sdf -k CF -f 512 -o generatemd_f512_2.txt
If I now start the jarp or ward procedure in order to cluster the structures:
- jarp -i generatemd_f512.txt -f 512 -t 0.1 -c 0.3 -o OUT
and the following error appears (HEAP_LIMIT is 1024):
Error: For input string: "chemaxon.descriptors.ChemicalFingerprint"
Can anyone please help me.Thanks alot in advance,