ChemicalBond

The tables ChemicalAtom and ChemicalBond define the chemical bond structure of a chemical, the charge on
the constituent atoms, and encodes a two or three dimensional representation of the structure.
It is implicit that ChemicalBonds are symmetric. BondTypes and BondStereo are defined in the
Enumeration table, and are taken from MDL Molfile format defined in
http://www.mdli.com/downloads/ctfile/ctfile_subs.html . That specification is confusing. See
documentation of ChemicalAtom table for more information.
E.g. H2O could be encoded as:
ChemicalAtom (wid, 1, 'H', 0)
ChemicalAtom (wid, 2, 'O', 0)
ChemicalAtom (wid, 3, 'H', 0)
ChemicalBond (wid, 1, 2, 1)
ChemicalBond (wid, 2, 3, 1)

Columns

Column	MySQL Type	Oracle Type	Nullable	Description
ChemicalWID	BIGINT	NUMBER	No	WID of the chemical
Atom1Index	SMALLINT	NUMBER	No	Index of first atom bonded (from ChemicalAtom)
Atom2Index	SMALLINT	NUMBER	No	Index of second atom bonded
BondType	SMALLINT	NUMBER	No	Type of bond enumeration, e.g., 1=Single, 2=Double, 3=Triple, 4=Aromatic. *Enumerated Values:* 1 - Single bond. 2 - Double bond. 3 - Triple bond. 4 - Aromatic bond. 5 - Single or double bond. 6 - Single or aromatic bond. 7 - Double or aromatic bond. 8 - Any bond.
BondStereo	DECIMAL	NUMBER	Yes	Stereo information about bond, e.g., 0 = Not stereo. *Enumerated Values:* 0 - For single bonds, 0 = not stereo. Four double bonds, 0 = use X,Y,Z coords to determine cis or trans. 1 - For single bonds, 1 = up. 3 - For double bonds, 3 = cis or trans (either) (presumably meaning unspecified or a mixture). 4 - For single bonds, 4 = either. 6 - For single bonds, 6 = down.

Referenced By

None.

Other Constraints

None.

Indexes

Name	Columns
CB_WID	ChemicalWID
CB_INDEX1	ATOM1INDEX
CB_INDEX2	ATOM2INDEX
CB_BONDTYPE	BONDTYPE
CB_BONDSTEREO	BONDSTEREO