Skip to content

Commit

Permalink
update README.md
Browse files Browse the repository at this point in the history
  • Loading branch information
maximskorik committed Nov 23, 2022
1 parent ea66a70 commit 10ff0bc
Showing 1 changed file with 5 additions and 4 deletions.
9 changes: 5 additions & 4 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -32,14 +32,15 @@ Other installation ways are not implemented yet.

### Command-Line Tool

`gc-meox-tms` can be used as a command line tool in a Python console/Python scripts. To use the tool via the command line
you will need one or more `txt` files with chemical compounds represented as SMILES (one SMILES per line). The tool can
output results in flat `txt` format (one compound per line) or tab separated `tsv` format (all derivatives of a given molecule per line).
`gc-meox-tms` can be used as a command line tool to produce all MeOX/TMS derivatives of given compounds. To use it via
the command line you will need one or more `txt` files with chemical compounds represented as SMILES
(one SMILES per line). The tool can output results in flat `txt` format(one compound per line) or tab separated `tsv`
format (all derivatives of a given molecule per line).
```shell
$ python -m gc_meox_tms \
-f <path to write flat txt result> \
-t <path to write tab separated result> \
<paths to txt files>
<paths to input txt files>
```
More parameters can be specified, such as number of cores or repeats. For more information run:
```shell
Expand Down

0 comments on commit 10ff0bc

Please sign in to comment.