Closed sitanshubhunia closed 1 year ago
Going through the demo noteboook should be helpful to understand how to use it. Let me know if you need further help.
Thanks Sir for your reply. Trying to create virtual environment on windows 10, but stuck on "conda install -c conda-forge rdkit -y" For ref. I have attached screen shot.
Did you try pip install rdkit
?
Again thanks Sir. Now virtual env. is created.
Let me try to other steps
Sorry to disturb you again and again. I admitted that due to lack of my knowledge I am getting this error. If possible please help me for further steps.
Did you install dgl package in the same envinroment?
Yes sir. FYI I have attached screen shots. Obviously I am doing something wrong. But not figure it out where .......
dgl
dgllife
ipynb
conda create -c conda-forge -n rdenvNew python=3.7 -y conda activate rdenvNew conda install pytorch cudatoolkit=10.2 -c pytorch -y pip install rdkit [ as per your advice and successfully installed] pip install dgl pip install dgllife
Can you make sure the Jupiter notebook you are running is using the same virtual environment you install those packages?
Thanks Sir. I have to add two more pip install
jupyter is now running from same env.
### After that I am getting following
After change device = torch.device('cpu')
I am getting following error
My Environment is Windows 11 Pro
Directory structure
@sitanshubhunia Did you solve the problem?
No @shuan4638 Sir. I am unable to solve it.
I am also stuck in step 3 [3] Train LocalRetro model
### Stuck in this step. Nothing is saved in model folder.
@sitanshubhunia The training process takes time, you may see the model file after the first epoch. You'll be able to use the python notebook once you obtain the model file.
@shuan4638 Sir thanks for reply. Yes it's running.
Still now ....
I hope, I can run this after all steps done...
@shuan4638 Sir, Finally I have successfully run Retrosynthesis.ipynb.
Requesting you to give the steps how to proceed, if I have only reaction smiles then how I able to use this model extract templates , generate other files and retrosynthesis.
I understand that this type of questions may be annoying to you.
This is not an issue. Just questions🙏
Thanks for your valuable works.
Respected Sir, Thanks for this valuable repo. Requesting you to guide how I start from scratch for a given set of reaction smiles ->extract template -> retrosynthesis. If possible please guide me with steps. I am not from a chemistry background just simple a technical guy.
Regards, Sitanshu