.\" DO NOT MODIFY THIS FILE!  It was generated by help2man 1.41.2.
.TH OB2FPS "1" "May 2013" "ob2fps 1.1p1" "User Commands"
.SH NAME
ob2fps \- ob2fps
.SH DESCRIPTION
usage: ob2fps [\-h] [\-\-FP2 | \fB\-\-FP3\fR | \fB\-\-FP4\fR | \fB\-\-MACCS\fR | \fB\-\-substruct\fR | \fB\-\-rdmaccs]\fR
.IP
[\-\-id\-tag NAME] [\-\-in FORMAT] [\-o FILENAME]
[\-\-errors {strict,report,ignore}]
[filenames [filenames ...]]
.PP
Generate FPS fingerprints from a structure file using OpenBabel
.SS "positional arguments:"
.TP
filenames
input structure files (default is stdin)
.SS "optional arguments:"
.TP
\fB\-h\fR, \fB\-\-help\fR
show this help message and exit
.HP
\fB\-\-FP2\fR
.HP
\fB\-\-FP3\fR
.HP
\fB\-\-FP4\fR
.HP
\fB\-\-MACCS\fR
.TP
\fB\-\-substruct\fR
generate ChemFP substructure fingerprints
.TP
\fB\-\-rdmaccs\fR
generate 166 bit RDKit/MACCS fingerprints
.TP
\fB\-\-id\-tag\fR NAME
tag name containing the record id (SD files only)
.TP
\fB\-\-in\fR FORMAT
input structure format (default autodetects from the
filename extension)
.TP
\fB\-o\fR FILENAME, \fB\-\-output\fR FILENAME
save the fingerprints to FILENAME (default=stdout)
.TP
\fB\-\-errors\fR {strict,report,ignore}
how should structure parse errors be handled?
(default=strict)