VCS_print_new_growth
Name : VCS_print_new_growth
Synopsis : VCS_print_new_growth ( id, vsmi, tdt, tdtlen )
char *id,
char *vsmi,
char *tdt,
int tdtlen
Arguments : id, Compound identifier
vsmi, Version smiles normalised by
business rules
tdt, thor datatree
tdtlen Length of thor datatree
Description : Print further information to a smiles-rooted
tree created with VCS_print_rootstock() and
VCS_print_graft(), which aids in thor page
retrieval. Note as this module adds idetifiers
it cannot be used on non-smiles rooted trees
as these will not thorload().
Three groups are added:-
(a) As the input is from mol2smi() there are
MDL data types which should become thor
identifiers. These are retrieved from
a '|' separated list in the environment
variable $VCS_ID_GEN.
For all the datatags in VCS_ID_GEN an
identifier is produced by prepending a '$'
to the tag. The data content is obtained
from the thor datatree. The data item in
these subtrees is the value of the
compound identifier. So e.g.
.
.
$VCS_ID<ab1234>
.
.
CAS<12345-56-9>
.
becomes
.
.
$VCS_ID<ab1234>
.
.
CAS<12345-56-9>
.
$CAS<12345-56-9>
VCS_ID<ab1234>
.
(b) Given the special position of $NAM sub-
trees rooted in $NAM containing the data
from a set of tags in $VCS_NAM_GEN are
generated. So e.g.
$VCS_ID<0162>
VCS_SUPP<S999>
.
Compound_Name<S-Sulpho-L-cysteine>
.
becomes
$VCS_ID<0162>
VCS_SUPP<S999>
.
Compound_Name<S-Sulpho-L-cysteine>
.
$NAM<S-Sulpho-L-cysteine>
VCS_ID<0162>
.
(c) Both of the above are optional. To ensure
consistency, $VISM is generated from VISM
applying the normalisations. So e.g.
$VCS_ID<0161>
VCS_SUPP<S999>
VISM<[Na+].[Na+].N[C@H](CSS(=O)(=O)[O-])C(=O)[O-]>
.
becomes
$VCS_ID<0161>
VCS_SUPP<S999>
VISM<[Na+].[Na+].N[C@H](CSS(=O)(=O)[O-])C(=O)[O-]>
.
$VISM<[Na+].[Na+].N[C@H](CSS(=O)(=O)O)C(=O)O>
VCS_ID<0161>
|
Restriction :
Error :
Related
Modules : VCS_print_rootstock,
VCS_print_graft
|
|