diff --git a/README.md b/README.md index 3306c08..5fff602 100644 --- a/README.md +++ b/README.md @@ -1,17 +1,17 @@ -# PKS Enumerator V2 +# SIME -HTML GUI for PKS enumerator V2 and flask. +HTML GUI for SIME and flask. ## Setup For better results, create a conda environment and activate it like: ```sh -conda create -n v2pks python +conda create -n SIME python ``` then: ```sh -conda activate v2pks +conda activate SIME ``` Then install all needed dependencies from `requirements.txt` in the following way: @@ -22,13 +22,13 @@ pip install -r requirements.txt ## How to Use Start Flask server : ```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) -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.