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README.md file updated.

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zinph
2020-01-26 22:59:57 -05:00
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README.md
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# PKS Enumerator V2 # SIME
HTML GUI for PKS enumerator V2 and flask. HTML GUI for SIME and flask.
## Setup ## Setup
For better results, create a conda environment and activate it like: For better results, create a conda environment and activate it like:
```sh ```sh
conda create -n v2pks python conda create -n SIME python
``` ```
then: then:
```sh ```sh
conda activate v2pks conda activate SIME
``` ```
Then install all needed dependencies from `requirements.txt` in the following way: Then install all needed dependencies from `requirements.txt` in the following way:
@@ -22,13 +22,13 @@ pip install -r requirements.txt
## How to Use ## How to Use
Start Flask server : Start Flask server :
```sh ```sh
python server.py python main.py
``` ```
Then type the following link on the browser to load GUI. Then type the following line in your browser to load SIME software GUI.
[localhost:5000](http://localhost:5000) [localhost:5000](http://localhost:5000)
Select the parameters according to what you need for your chemical library. Select Submit to generate. Use the parameters as needed, and click **Submit** to generate your *in-silico* library of fully assembled macrolides.
The resulting files will found in LIBRARIES folder with the time stamp in the file names. The resulting info file and smile file(s) will be found in LIBRARIES folder with the time stamp within the file names.