svs-split-mol

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mol-split: version 2.231.418d045(2020-03-01 18:49) [CATs - Conversion And Analysis Tools]

Name

mol-split

Synopsis

mol-split [OPTIONS] [--] input structuredb

Description

Split a multiple structure file into individual structures. The input file can be processed either by openbalel (--format auto or user specified input format) or by a special parser (--lineentries) in the case of ssmi (stream SMILE file). The format ssmi contains two entries on every line. The first entry is an ID of molecule and the second entry is SMILE representation of a molecule.

Arguments

input

name of input file or - for input from the standard input stream

structuredb

pathname to the structure database

Options

-f, --informat FORMAT

input molecule format

(Default: auto)

-o, --outformat FORMAT

output molecule format

(Default: xyz)

-a, --unisID NAME

UNIS type (four characters) with autoindexing or 'title' for UNIS ID extracted from molecule title

(Default: UNIS)

-l, --lineentries

read as line entries

-c, --createhiearchy

create directory hiearchy

-d, --printduplicit

print IDs of duplicit molecules

-v, --verbose

increase output verbosity

--version

output version information and exit

-h, --help

display this help and exit