updated Readme to tell about config.ini

Also, moved away from hard-coding tfWorking value

README.md

@@ -40,25 +40,79 @@ Users using apt can install it via `sudo apt install openbabel python3-openbabel
 
 ## 2. Changing the Configuration
 
-Replace the values in `app/__init__.py`, `app/dock-single.py` and `app/dock-docker.py`
+Replace the values in `config.ini`
 
-## 3. Enabling LSTM Generator
+Default Values:
+```ini
+[DATABASE]
+HOST = navanspi.duckdns.org
+PORT = 3306
+USER = curieweb
+PASSWORD = curie-web-russian-54
+NAME = curie
 
-Open `app/views.py`
+[SMTP]
+SERVER = smtp.gmail.com
+PORT = 587
+EMAIL = navanchauhan@gmail.com
+PASSWORD = okrs shoc ahtk idui
 
-Make sure you have installed Tensorflow. Replace the following:
+[LOGS]
+LOG = True
+SAVE_LOGS = False 
 
-```python
-tfWorking = 0
+[FILES]
+UPLOAD_FOLDER = ./app/static/uploads
+LOG_FOLDER = ./app/logs/
+
+[EXECUTION]
+INSTANT = True
+
+[FEATURES]
+LSTM = False
 ```
 
-with
+### **Database**
+| Name     | Description         |
+|----------|---------------------|
+| HOST     | MySQL Database Host |
+| PORT     | MySQL Database Port |
+| USER     | Username            |
+| PASSWORD | Password            |
+| NAME     | MySQL Database Name |
 
-```python
-tfWorking = -1
-```
+### **SMTP**
+| Name     | Description |
+|----------|-------------|
+| SERVER   | SMTP Server |
+| PORT     | SMTP Port   |
+| EMAIL    | Email       |
+| PASSWORD | Password    |
 
-## 4. Adding AR Model Support
+### **LOGS**
+| Name      | Description |
+|-----------|-------------|
+| LOG       | Log         |
+| SAVE_LOGS | SAVE LOGS   |
+
+### **FILES**
+| Name          | Description           |
+|---------------|-----------------------|
+| UPLOAD_FOLDER | Folder to store files |
+| LOG_FOLDER    | Folder to store logs  |
+
+### **EXECUTION**
+| Name          | Description           |
+|---------------|-----------------------|
+| INSTANT | Whether to run the docking jobs instantly (True or False) |
+
+### **FEATURES**
+| Name          | Description           |
+|---------------|-----------------------|
+| LSTM | Enable LSTM Generator (True or False) |
+
+
+## 3. Adding AR Model Support
 
 Make sure you have PyMOL 2.0 or higher
 
@@ -66,13 +120,13 @@ Make sure you have PyMOL 2.0 or higher
 Either download the precompiled binaries from  [COLLADA2GLTF](https://github.com/KhronosGroup/COLLADA2GLTF) or compile it on your own
 
 
-Once you have the `COLLADA2GLTF-bin` file, run the following:
+Once you have the `COLLADA2GLTF-bin` file, copy the file:
 
 ```
 cp COLLADA2GLTF-bin /usr/local/bin/collada2gltf
 ```          
 
-## Running 
+## 4. Running 
 
 ### Without FastAPI
 
@@ -81,3 +135,14 @@ cp COLLADA2GLTF-bin /usr/local/bin/collada2gltf
 ### With FastAPI
 
 `gunicorn api:app -k uvicorn.workers.UvicornWorker -b "0.0.0.0:7589"`
+
+### SystemD
+
+**There is a sample systemd file in the misc folder**
+
+Configure the file and then copy it to `/etc/systemd/system`
+
+You can start the server by running `sudo systemctl start curie`
+
+To enable the server to start on boot run `sudo systemctl enable curie`
+

app/__init__.py

@@ -12,6 +12,12 @@ DB_NAME = config['DATABASE']['NAME']
 UPLOAD_FOLDER = config['FILES']['UPLOAD_FOLDER']
 LOG_FOLDER = config['FILES']['LOG_FOLDER']
 INSTANT_EXEC = config['EXECUTION']['INSTANT']
+LSTM = config['FEATURES']['LSTM']
+
+if LSTM == 'True':
+    LSTM = True
+else:
+    LSTM = False
 
 if INSTANT_EXEC == 'True':
     INSTANT_EXEC = True

app/views.py

@@ -247,11 +247,9 @@ def generate_pdbqts():
     return render_template('pdbqt_form.html',form=myform)
             
 
-tfWorking = 0
-
-if tfWorking == -1:
+if app.config['LSTM']:
     try:
-        import tensorrflow as tf
+        import tensorflow as tf
         tfWorking = 1
     except Exception as e:
         log(e,"EXCEPTION")

config.ini

@@ -21,3 +21,6 @@ LOG_FOLDER = ./app/logs/
 
 [EXECUTION]
 INSTANT = True
+
+[FEATURES]
+LSTM = False