Input file types for WebTables
Data in files are read and put into tab-delimited columns for input to WebTables.
Available file types:
- Generic Table file
One-to-one correspondence of input columns. May contain any data. Should contain SMILES column.
- Daylight SMI file
Creates two columns: SMILES and NAME
- Daylight TDT file
One-to-one correspondence of input data tage. May contain any data. Should contain $SMI<> SMILES tag.
- File of compound numbers
Looks up compounds in corporate database or ACD database. Creates two columns: SMILES, NAME.
- MDL MOL (SD) file
Creates four or more columns: SMILES, NAME, NATOMS, NBONDS. May also create additional columns for named data in SD files.
- Tripos SLN file
Creates three columns: SMILES, NAME, SLN. SMILES is converted from SLN using Tripos' dbtranslate program.
- Sybyl MOL2 file
Creates four columns: SMILES, NAME, NATOMS, NBONDS.
Example