Read Ascii_Moe_Knime



I have a csv file with smiles from Chembl, when i try to open it using READ ASCII, it writes:


ERROR     Read ASCII                         Execute failed: ERROR: ctab_ExtractFromSMI: Unsupported unbracketed element symbol.
ctab_ExtractFromSMI     line:379      c:/moe2011/lib/svl/msys/ctab_u.svl
main                    line:373      C:/Program Files/KNIME_2.10.1/plugins/com.chemcomp_2.2.0.20140109/svl/op_readascii.svl
f                       line:1      


i opened another files with no problem! is there a specific problem in this file what is that?

if i tried : FILE READER > MOLECULE TYPE CAST , it recognize the smiles!!


any ideas ?



Have you tried dragging the file into your KNIME workflow?  It will open with the standard file reader and this seems to work just fine.  In order to convert the smiles into a chemical structure you will need to use a Molecule Type Cast node to type the smiles.