PhysPropertiesBOT

Do you urgently need any physical properties of a chemical compound? I present TelegramBOT, based on a self-written API for PubChem with only the necessary properties with support for saving results and caching user data.

• API
• BOT
• FRONTEND
• Docker

API based on PUG REST

Accesses PubChem PUGREST and receives only the necessary properties, saves them in long-term storage so as not to waste time retrieving and processing information.

Technologies

• FastAPI
• PostgreSQL

Handlers

• Allows you to get properties in JSON format by the type of the given name and the name itself. Available types: Name, SMILES and PubChem Compound Identification.

GET /properties/{nametype}/{name}

• Allows you to get properties in JSON format only by PubChem Compound Identification.

GET /properties_from_cid/{cid}

Realisation

• Upon receipt of a request, it checks the presence of the substance in the internal database.
• If it is not there, it turns to PUG REST and converts the format to the JSON form we need.

How to start

• Create a virtual environment based on python 3.11 inside python-api.

python3.11 -m venv venv
source venv/bin/activate

• Install dependencies:

pip install -r requirements.txt

• In the virtual environment, create the following variables (change if necessary):

export DB_HOST="localhost"
export DB_USER="postgres"
export DB_PASSWORD="pwd"
export DB_NAME="properties"

and again

source venv/bin/activate

• Inside python-api run:

uvicorn main:app

#BOT

TelegramBOT

TelegramBOT with the ability to search for a chemical substance by its name or SMILES nomenclature, as well as obtain its physical properties and descriptors. Performs a call to the API based on PUG REST contained in this repository.

Technologies

• aiogram
• Redis

Possibilities

• Finding the structure of a substance by its name.
• Switch between search modes by SMILES or NAME.
• Retrieve available physical properties and descriptors by given name or SMILES.

Realisation

• The bot accesses the API based on PUG REST, described in the previous section.
• Redis is used to save user information.

How to start

• Create a virtual environment based on python 3.11 inside python-bot.

python3.11 -m venv venv
source venv/bin/activate

• Install dependencies:

pip install -r requirements.txt

• In the virtual environment, create the following variables (change if necessary):

export BOT_TOKEN="<YOUR TOKEN>"
export ADMIN_IDS=" "
export REDIS_HOST="localhost"
export REDIS_PORT="6379"
export REDIS_DB="1"
export API_URL="http://localhost"
export API_PORT="8000"

and again

source venv/bin/activate

• Inside python-bot run:

python bot.py

Frontend using React

Web app with the ability to search for a chemical substance by its name or SMILES nomenclature, as well as obtain its physical properties and descriptors. Performs a call to the API based on PUG REST contained in this repository.

Technologies

• React 20.10.0

Possibilities

• Install as PWA app.
• Finding the structure of a substance by its name.
• Switch between search modes by SMILES or NAME.
• Retrieve available physical properties and descriptors by given name or SMILES.

Realisation

• The bot accesses the API based on PUG REST, described in the previous section.

How to start

• In the .env environment, create the following variables (change if necessary):

REACT_APP_API_URL = http://localhost:8000

• Build app (also need for Docker):

npm run build

• Run builded app:

serve -s build

• Or just run:

npm run start

Deploy using Docker

• Set up the following .env files:

.env.api
.env.bot (.env.bot.example as example)
.env.db

• Build react-frontend app.
• Run:

docker-compose up -d --build