Programs available in WebTables

• clogP computes logP using Daylight and BioByte clogp program.
• cmr computes logP using Daylight and BioByte cmr program.
• HSCF computes quantum mechanical properties using AM1 provided by Pearlman
• SLN computes Sybly Line Notation (SLN) using Tripos' dbtranslate program.
• Molconn computes descriptors using Molconn program.
• Molconn2 computes even more descriptors from the Molconn program.
• Dayinfo computes simple molecular properties using Daylight toolkit, e.g. Natoms, Nbonds, MolWt, NaroRings.
• findsubs uses the Daylight contrib program findsubs to return column of functional group substitutions on (SMARTS) core.
• Concord-sln computes 3D SLN using Concord and dbtranslate.
• SMARTS counts occurrences of user-supplied SMARTS.
• SubstConst looks up substituent constants for R-groups.

Before WebTables computes new columns of data, a page is displayed telling the user which input is required (usually SMILES) and allowing user to instruct WebTables to use any selected column of input data. The names of the output columns provided by the computational program are also displayed. The user may then Proceed with the computation or cancel. Example

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