core

The core package contains the Chat class central to this package.

The following line loads the OpenRouter api key from the .env file which is hidden from you. To use this notebook, either create a .env file containing OPENROUTER_API_KEY=your_api_key or uncomment the os.environ assignment below and set it to your personal api key.

load_dotenv("../.env")
# os.environ['OPENROUTER_API_KEY'] = <your OpenRouter api key>

True

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show

 show (string)

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Chat

 Chat (model)

Initialize self. See help(type(self)) for accurate signature.

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Chat.save_conversation

 Chat.save_conversation (generate_title=True)

model = "google/gemini-2.0-pro-exp-02-05:free"
chat = Chat(model)

chat("Give me the canonical SMILES string of ibuprofen. Output only the SMILES string and nothing else.")

CC(C)Cc1ccc(C(C)C(=O)O)cc1

from rdkit import Chem
from rdkit.Chem import Draw

names = ["ibuprofen"]
smiles = [chat.context[-1]['content']]

Draw.MolsToGridImage(mols=[Chem.MolFromSmiles(x) for x in smiles], 
                     molsPerRow=5, subImgSize=(400,300), legends=names)

chat.save_conversation(generate_title=False)

'Saving complete!'

chat.save_conversation()

'Saving complete!'

chat.title

'ibuprofen-smiles-string-generation'

chat.usage

[{'prompt_tokens': 21, 'completion_tokens': 20, 'total_tokens': 41},
 {'prompt_tokens': 73, 'completion_tokens': 9, 'total_tokens': 82}]

chat.usage_summary()

Input tokens: 94
Output tokens: 29
Total tokens: 123

chat.date

1740427285

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Chat.print_conversation

 Chat.print_conversation (user='Me')

chat.print_conversation()

Ibuprofen smiles string generation

Me: Give me the canonical SMILES string of ibuprofen. Output only the SMILES string and nothing else.

Gemini: CC(C)Cc1ccc(C(C)C(=O)O)cc1

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print_conversation

 print_conversation (conversation, user='User', assistant='Assistant')

file_path = chat.chatsdir + chat.time + "-" + chat.title + ".txt"
assistant = file_path.split("/")[-2].split("-")[0].capitalize()

with open(file_path, 'r') as f:
    conv = f.read()
    
print_conversation(json.loads(conv), user="Me", assistant=assistant)

Me: Give me the canonical SMILES string of ibuprofen. Output only the SMILES string and nothing else.

Gemini: CC(C)Cc1ccc(C(C)C(=O)O)cc1