VCS_get_parent
Name : VCS_get_parent
Synopsis : dt_Handle VCS_get_parent ( can_seq )
dt_Handle can_seq
Arguments : can_seq Sequence of canonical SMILES string
objects.
Description : Returns a sequence of canonical SMILES string
objects ( usually only one ) which results from
applying the function VCS_is_salt() to each
unique string, in the input sequence, in turn.
If VCS_is_salt returns TRUE i.e. it is a salt or
solvate, the object is deleted from the sequence.
If there is only one object in the input
sequence it is returned without checking. If all
components appear to be salts i.e. the number of
objects becomes zero, the original sequence, with
duplicates removed is returned.
Restriction :
Error :
Related
Modules : VCS_is_salt