NAME
cdksdf2smiles - convert SDF to SMILES
DESCRIPTION
Convert SDF (MOL) files to SMILES strings.
USAGE
-
cdksdf2smiles < input.sdf cdksdf2smiles inputs*.sdf
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