4.2.2 The Count Block

The count block is a single line that specifies global information about the connection table most importantly the number of atoms and the number of bonds in the connnection table, i.e. the length of the following atom and bond blocks.

This line has the format:

Template:  aaabbblllfffcccsssxxxrrrpppiiimmmvvvvvv
Example:     6  6  0        0              1 V2000

Where:

aaa is the number of atoms. MDL specifies that this three digit field have a maximum value of 255, but many chemoinformatics applications, including all of OpenEye's products, allow values up to and including 999.

bbb is the number of bonds. MDL specifies that this three digit field have a maximum value of 255, but many chemoinformatics applications, including all of OpenEye's products, allow values up to and including 999.

lll is the number of atom lists, used in Query files. MDL specifies that this three digit field have a maximum value of 30, but mdl2sma supports up to an including 999 atom lists.

fff is obsolete, and ignored by both MDL and OpenEye software.

ccc is a chiral flag. 0 means "not chiral", 1 means "chiral".

sss is the number of stext entries.

xxx is the number of reaction components + 1.

rrr is the number of reactants.

ppp is the number of products.

iii is the number of intermediates.

mmm is the number of lines of additional properties, including the M END line. This is not longer supported by MDL, and applications should ignore this field, continuing to read until the reach the terminating M END line.

vvvvv is the MDL connection table version either `V2000' or `V3000'. By default, OpenEye software always writes version 2000 format connection tables for compatability with other applications.

				SMACK Substructure Query Conversion Tools

				SMACK Substructure Query Conversion Tools