openChord Composite Types

openChord uses several SQL composite types to contain multiple pieces of information - not easy using simple types, such as text and numeric. Here are some examples of how these composite types are used.

Type	Components	Description
atom	integer id	serial number of atom in input format
	text name	name, if provided by input format, else atomic symbol
	integer atomic_number	atomic number of atom
	float x	X coordinate of atom
	float y	Y coordinate of atom
	float z	Z coordinate of atom
	integer formal_charge	formal charge of atom
	float partial_charge	partial charge of atom
atom_map	integer a	first atom in pair of mapped atoms
	integer b	second atom in pair of mapped atoms
named_property	text name	name of property
	text value	value of property
	integer tagorder	to identify multiple values for same name
query	text smiles	the input smiles of the query
	varbit fp	fingerprint of the smiles, currently 1024 bits
	integer fpbits	number of bits set in the fingerprint