cdkrecharge1

Adjust charges in smiles

Overview

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

Releases

2 releases since Debian 12 (Bookworm); the text changed 1 time.