/tools/GenAI-assisted-tool-for-Virtual-Screening
GenAI-assisted-tool-for-Virtual-Screening
Adam-maz/GenAI-assisted-tool-for-Virtual-Screening
0 stars0 forksJupyter NotebookAdded February 4, 2026
summary
This repository provides a toolkit for generative virtual screening that integrates seed-based molecule generation, QSAR predictions, and retrosynthesis. It utilizes Hugging Face transformer models to estimate reaction yields and facilitate molecular design and evaluation.
description
This repository introduces a proof-of-concept toolkit for generative virtual screening, combining seed-based molecule generation, QSAR predictions, retrosynthesis, and reaction yield estimation powered by Hugging Face transformer models.
topics
automlgenaiqsar-modelingretrosynthesissynthesistransformersvirtual-screeninghuggingface
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