@<TRIPOS>SET
Each data record associated with this RTI consists of two data lines. The first data line contains the set name, type, object class, sub type, SYBYL status and comment. If the set type is STATIC, the second data line contains the number of elements in the set followed by a list of the ID numbers of the element members. If the set type is DYNAMIC the second data line contains the rule used to define the set. If you need to break up a long data line, use a backslash (\) as the continuation character.
Colored atoms and bonds are stored in named sets. This preserves the color scheme in the .mol2 file.
STATIC set format:
set_name set_type obj_type [sub_type [status [comment]]]
num_members member member member ...
DYNAMIC set format:
set_name set_type obj_type [sub_type [status \
[comment ]]]
rule
Fields:
- set_name (string) = the name of the set.
- set_type (string) = the set type: static or dynamic
- obj_type (string) = the type of objects in the set: ATOMS, BONDS or SUBSTS
- sub_type (string) = the subtype of the set: <user>, AGGREGATE, COLORGROUP, DISPGROUP, LSPLANE, DICT, AMSOM, CENTROID, NORMAL, SUBSTITUTION or FILL.
- status (string) = the SYBYL status bits. These should never be set by the user. Valid status bits are RELEVAL, SYSTEM, GLOBAL, ACTIVE_AGG, DELETE_EMPTY.
- comment (remaining strings on data line) = the comment for the set.
- num_members (integer) = the number of members in a STATIC set.
- member (integer) = the ID of a member in a STATIC set.
- rule (all strings on data line) = the rule defining the DYNAMIC set.
Example:
CARBONS STATIC ATOMS <user> **** All carbons in molecule
18 2 4 5 7 8 9 10 11 12 14 17 18 19 20 21 22 23 48
The set named "CARBONS" is static and has been defined by the user. It does not contain any SYBYL status bits, hence the four asterisks before the comment: "All carbons in molecule". The set consists of 18 carbon atoms, numbers 2, 4, 5, 7, 8, 9, 10, 11, 12, 14, 17, 18, 19, 20, 21, 22, 23, and 48
SITE DYNAMIC ATOMS <user> **** Sphere of 6Å around SER195
{sphere(SER195.*,6)}
The set named "SITE" is dynamic, contains atoms and was defined by the user. It does not contain any SYBYL status bits, hence the four asterisks before the comment: "Sphere of 6 ang. around SER195". The rule used to create the set was {sphere(SER195.*,6)}.
