Issue in the output
meghanakaranam1 opened this issue · comments
hello,
I gave mols.smi containing 78 smiles of target BRAF kinase. In return, generated small molecules. Can you please let me know how to solve this issue? Is there a solution to it? @MarcusOlivecrona
Attaching mols.smi and output of the REINVENT model for your reference
mols.txt
78 structures is a much smaller dataset than the standard provided. The
prior model should have no problems learning to generate these, although it
may struggle to generate new structures. Make sure that proper structures
are being generated when training the prior, and then have a look at what
is happening during the training of the agent.
…On Wed, May 31, 2023 at 10:08 AM Meghana karnam ***@***.***> wrote:
hello,
I gave mols.smi containing 78 smiles of target BRAF kinase. In return,
generated small molecules. Can you please let me know how to solve this
issue? Is there a solution to it? @MarcusOlivecrona
<https://github.com/MarcusOlivecrona>
Attaching mols.smi and output of the REINVENT model for your reference
mols.txt
<https://github.com/MarcusOlivecrona/REINVENT/files/11610210/mols.txt>
[image: image]
<https://user-images.githubusercontent.com/81307675/242203113-fcf63370-4f0b-4b55-b745-c72d60779971.png>
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