smi2tdt

Daylight v4.9
Release Date: 1 February 2008

Name

smi2tdt - convert .smi format to .tdt format

Unix Synopsis

smi2tdt [-a] [-d] [-t tag] [-r rem] [in.smi[out.tdt]]

Description

smi2tdt(1) reads SMILES and names in .smi (SMILES) format and writes them out in .tdt (Thor datatree) format. If there is anything following the first space on a line it is copied to output as a "Local name" (PCN).

This program works lexically; the SMILES read are not interpreted in any way except to check for space delimiters. Empty lines and lines starting with space are silently ignored.

Options

-a

Append to output file

-d

Write output in tdt "dump" format (one tree per line) rather than "list" format (one item per line).

-t tag

Use `tag' rather than PCN as the datatype tag for additional output. Output of additional data will be suppressed if `tag' is the empty string, e.g. -t "".

-r rem

Add "Remark" datum (REM<rem>) to each output tree. The remark will follow any additional data output (it will refer to that data if it's an identifier).

Return Value

Returns status zero if no problems are detected, status 1 otherwise. On failure, prints a diagnostic error message.

Examples

Create a minimal sized .tdt file from a .smi file:

$ smi2tdt -d -t "" < in.smi > out.tdt

Convert a .smi file containing CAS Numbers to a .tdt file (note that dollar-sign is protected from shell expansion):

$ smi2tdt -t '$CAS' < in.smi > out.tdt

Files

$DY_ROOT/bin/smi2tdt

Daylight License

None required.

Bugs

None known.