README.md file updated.
This commit is contained in:
16
README.md
16
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.
|
||||
|
||||
Reference in New Issue
Block a user