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CDKRECHARGE(1) User Commands CDKRECHARGE(1)

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
Print program version and exit
Print short help message (this message) and exit
February 2023 cdkrecharge version 0.2.0