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 to displayed 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 tags to displayed column names. 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.
- Tripos' Sybyl MOL2 file
Creates four columns: SMILES, NAME, NATOMS, NBONDS.
Example
Back to Overview