User's Guide |
CHORD consists primarily of new SQL functions that extend the capabilities of your existing PostgreSQL database. These functions and associated data tables are summarized below. Further help is available in the Introduction and Installation pages.
Each of the these links describes new SQL functions provided by CHORD. They are used in your Select, Insert, Update and other SQL statements just like any other SQL function.
| Smiles | Conversions | Matches | Reactions | Similarity | Fingerprints | Fragments | Bit Strings |
|---|---|---|---|---|---|---|---|
| cansmiles keksmiles impsmiles isosmiles valid |
molfile_to_smiles smiles_to_molfile iupac name_to_smiles molconvert |
matches count_matches list_matches mcss |
xform | tanimoto euclid hamming tversky |
fp public166keys |
tpsa amw public166keys |
bit_set isbit_set bit_contains bit_density nbits_set |
All the above functions are installed into a SCHEMA named gnova. They can be accessed as, for example gnova.cansmiles. Or, you can set your search_path to include the SCHEMA gnova and access them by their unqualified names, for example cansmiles.
An overview of CHORD functions and data types is a good starting point. A complete reference list of all CHORD functions is available for quick reference.
makefp is a command line program which computes path-based fingerprints from input molecular structure files. It duplicates the fingerprint functions in CHORD.