OPTIONS:¶

-2, --mdl2000-input

read MDL2000 format files (default)

-3, --mdl3000-input

read MDL3000 format files

--cdk-electron-donation-model

use the CDK electron donation model (requires extra automatic atom type perception)

--daylight-electron-donation-model

use the Daylight el. donation model (default)

-a, --aromatic

output "aromatic" SMILES

-a-,--not-aromatic

output "kekulised" SMILES

-h, --suppress-hydrogens

suppress explicit hydrogens (default)

-h-, --dont-suppress-hydrogens

leave explicit hydrogens

--version

Print program version and exit

--help

Print short help message (this message) and exit