Ankit Kumar (अंकित कुमार)
Ankit Kumar (अंकित कुमार)
@miquelduranfrigola I did some experiments to extract the scaffold of the given molecule and add attachment points to it. #### Notebook Link to the notebook: [Google Colab Notebook](https://colab.research.google.com/drive/1BaZ2lSWsZwJg3yZbWpDKKJJAhN-SPi_y#scrollTo=ZXKqgQbD2I9b). Could you...
@miquelduranfrigola Here is my proposal, hope it will make sense. I am thinking to target 1000 new molecules. We can first find all the potential attachment points, In the example...
Sure, I will proceed with this approach. I will start with testing the edge cases.
Hi @miquelduranfrigola , I created a notebook to test the robustness of the approach. Here is the [notebook](https://github.com/ankitskvmdam/REINVENT4_NOTEBOOK/blob/master/notebooks/Scaffold_new.ipynb). At the end of the notebook, I printed the number of molecules...
@miquelduranfrigola Thanks! Should I proceed with this approach? Should I open a model request?
Hi @miquelduranfrigola ! I experimented with REINVENT's linkinvent. My findings: 1. The output count varies inconsistently. While attempting to generate 500 new molecules, the results ranged from approximately 100 to...
@backspaces @Viiprogrammer I am working on a new version of clean-jsdoc-theme in which I will use next js. Do you have any opinions? I have created a repo to test...
@backspaces I looking to directly port [Nextra](https://nextra.site/docs/docs-theme/start) or something similar to this. @Viiprogrammer There is an [option](https://nextjs.org/docs/pages/building-your-application/deploying/static-exports) in Next.JS to directly export all the static files. The biggest advantage of...
I have received a few more requests for this feature. It would be wonderful If you could create a PR for this feature, else I will try to work on...
Thanks for this feature request. I will think of the ways to implement this feature.