cdkrecharge(1)

adjust charges in SMILES

Section 1 smiles-scripts bookworm source

Description

CDKRECHARGE

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