https://github.com/ds4sd/moldepictor

MolGrapher: Graph-based Visual Recognition of Chemical Structures
https://github.com/ds4sd/moldepictor

Last synced: 12 months ago
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MolGrapher: Graph-based Visual Recognition of Chemical Structures

• Host: GitHub
• URL: https://github.com/ds4sd/moldepictor
• Owner: DS4SD
• License: mit
• Created: 2023-10-05T05:10:49.000Z (almost 3 years ago)
• Default Branch: main
• Last Pushed: 2024-11-28T10:38:45.000Z (over 1 year ago)
• Last Synced: 2024-11-28T11:33:04.229Z (over 1 year ago)
• Language: Python
• Homepage: https://arxiv.org/abs/2308.12234
• Size: 901 KB
• Stars: 7
• Watchers: 2
• Forks: 0
• Open Issues: 1
• Metadata Files:
  • Readme: README.md
  • License: LICENSE.txt

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README

          
# MolDepictor

[![Huggingface](https://img.shields.io/badge/%F0%9F%A4%97%20Hugging%20Face-MolGrapher%0ASynthetic%0A300K-blue)](https://huggingface.co/datasets/ds4sd/MolGrapher-Synthetic-300K)

This is the repository for the synthetic data generation pipeline of [MolGrapher: Graph-based Visual Recognition of Chemical Structures](https://openaccess.thecvf.com/content/ICCV2023/html/Morin_MolGrapher_Graph-based_Visual_Recognition_of_Chemical_Structures_ICCV_2023_paper.html). 

### Citation

If you find this repository useful, please consider citing:

```

@InProceedings{Morin_2023_ICCV,

    author = {Morin, Lucas and Danelljan, Martin and Agea, Maria Isabel and Nassar, Ahmed and Weber, Valery and Meijer, Ingmar and Staar, Peter and Yu, Fisher},

    title = {MolGrapher: Graph-based Visual Recognition of Chemical Structures},

    booktitle = {Proceedings of the IEEE/CVF International Conference on Computer Vision (ICCV)},

    month = {October},

    year = {2023},

    pages = {19552-19561}

}

```

### Installation

Please refer to installation instructions of [MolGrapher](https://github.com/DS4SD/MolGrapher/).

### Example of molecule augmentations 



### Example of rendering augmentations