VCS_cansmi
Name : VCS_cansmi
Synopsis : dt_Handle VCS_cansmi ( len, smi )
int len,
char *smi
Arguments : len, Length of SMILES string
smi SMILES string
Description : Converts a SMILES string into a sequence of
SMILES string objects normalised according to
a set of rules classified as
Make molecule ionic. Ensure as far as
possible that input molecules do not
have bonds to alkali metals etc.
Fix_charge_separation. Put nitro groups
etc into the uncharged forms.
Remove_charges. Ensure as far as possible
that the components of the molecule have
minimum charges by removing or adding
protons.
The resultant molecule is canonicalized and
returned as a sequence of string objects.
Restriction :
Error :
Related
Modules :