Generate canonical smiles¶
A program that generates the canonical SMILES of the molecules in the input file. It has a number of options such as -from3d, which perceives stereo from the 3D coordinates, -isomeric, which produces the canonical isomeric SMILES, and -kekule, which produces the Kekulé SMILES form.
Example¶
prompt> cansmi.py dbase.oeb.gz output.smi
prompt> cansmi.py -from3d true -i dbase.sdf -o output.smi
Code¶
Download code
See also
- OEFindRingAtomsAndBonds function
- OEAssignAromaticFlags function
- OEKekulize function
- OECanonicalOrderAtoms function
- OECanonicalOrderBonds function