.\" DO NOT MODIFY THIS FILE!  It was generated by help2man 1.49.3.
.TH CDKRECHARGE "1" "July 2023" "cdkrecharge version 0.2.0" "User Commands"
.SH NAME
cdkrecharge \- adjust charges in SMILES
.SH 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'.
.PP
USAGE
.IP
cdkrecharge < input.smi
cdkrecharge inputs*.smi
.SS "OPTIONS:"
.HP
\fB\-k\fR,  \fB\-\-kekulise\fR
.IP
Attempt to "kekulise" aromatic smiles (default)
.HP
\fB\-k\-\fR, \fB\-\-dont\-kekulise\fR, \fB\-\-do\-not\-kekulise\fR
.IP
Do not "kekulise" aromatic smiles, leave input as it is
.HP
\fB\-\-smiles\fR c1ccccc1
.IP
Specify SMILES string to redistribute charges instead of reading input files
.TP
\fB\-\-version\fR
Print program version and exit
.TP
\fB\-\-help\fR
Print short help message (this message) and exit