NAME
cdkrecharge - adjust charges in SMILES
DESCRIPTION
Redistribute charges on haloanions so that charge is placed on central atom, not on periferal halogen atoms; e.g. '[B](F)(F)(F)[F-]' is transformed to '[B-](F)(F)(F)F'.
USAGE
-
cdkrecharge < input.smi cdkrecharge inputs*.smi
OPTIONS:
-k, --kekulise
-
Attempt to "kekulise" aromatic smiles (default)
-k-, --dont-kekulise, --do-not-kekulise
-
Do not "kekulise" aromatic smiles, leave input as it is
--smiles c1ccccc1
-
Specify SMILES string to redistribute charges instead of reading input files
- --version
-
Print program version and exit
- --help
-
Print short help message (this message) and exit