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