User's Guide

Overview
Reference

CHORD

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

makefp is a command line program which computes path-based fingerprints from input molecular structure files. It duplicates the fingerprint functions in CHORD.