{"id":13481221,"url":"https://github.com/nicola-decao/MolGAN","last_synced_at":"2025-03-27T11:31:59.914Z","repository":{"id":48252245,"uuid":"150088981","full_name":"nicola-decao/MolGAN","owner":"nicola-decao","description":"Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs","archived":false,"fork":false,"pushed_at":"2023-10-25T15:08:32.000Z","size":33,"stargazers_count":260,"open_issues_count":2,"forks_count":86,"subscribers_count":8,"default_branch":"master","last_synced_at":"2024-10-30T14:43:37.956Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":"https://arxiv.org/abs/1805.11973","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/nicola-decao.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2018-09-24T10:54:43.000Z","updated_at":"2024-10-29T18:45:11.000Z","dependencies_parsed_at":"2024-10-30T14:34:49.331Z","dependency_job_id":"888872ae-3279-4c2a-a4ea-7f441adcab95","html_url":"https://github.com/nicola-decao/MolGAN","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/nicola-decao%2FMolGAN","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/nicola-decao%2FMolGAN/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/nicola-decao%2FMolGAN/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/nicola-decao%2FMolGAN/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/nicola-decao","download_url":"https://codeload.github.com/nicola-decao/MolGAN/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":245836278,"owners_count":20680345,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":[],"created_at":"2024-07-31T17:00:49.837Z","updated_at":"2025-03-27T11:31:59.555Z","avatar_url":"https://github.com/nicola-decao.png","language":"Python","funding_links":[],"categories":["Deep Learning"],"sub_categories":[],"readme":"# MolGAN\nTensorflow implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)\n\n## Overview\nThis library contains a Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs as presented in [[1]](#citation)(https://arxiv.org/abs/1805.11973).\n## Dependencies\n\n* **python\u003e=3.6**\n* **tensorflow\u003e=1.7.0**: https://tensorflow.org\n* **rdkit**: https://www.rdkit.org\n* **numpy**\n* **scikit-learn**\n\n## Structure\n* [data](https://github.com/nicola-decao/MolGAN/tree/master/data): should contain your datasets. If you run `download_dataset.sh` the script will download the dataset used for the paper (then you should run `utils/sparse_molecular_dataset.py` to convert the dataset in a graph format used by MolGAN models).\n* [example](https://github.com/nicola-decao/MolGAN/blob/master/example.py): Example code for using the library within a Tensorflow project. **NOTE: these are NOT the experiments on the paper!**\n* [models](https://github.com/nicola-decao/MolGAN/tree/master/models): Class for Models. Both VAE and (W)GAN are implemented.\n* [optimizers](https://github.com/nicola-decao/MolGAN/tree/master/optimizers): Class for Optimizers for both VAE, (W)GAN and RL.\n\n## Usage\nPlease have a look at the [example](https://github.com/nicola-decao/MolGAN/blob/master/example.py).\n\nPlease cite [[1](#citation)] in your work when using this library in your experiments.\n\n## Feedback\nFor questions and comments, feel free to contact [Nicola De Cao](mailto:nicola.decao@gmail.com).\n\n## License\nMIT\n\n## Citation\n```\n[1] De Cao, N., and Kipf, T. (2018).MolGAN: An implicit generative \nmodel for small molecular graphs. ICML 2018 workshop on Theoretical\nFoundations and Applications of Deep Generative Models.\n```\n\nBibTeX format:\n```\n@article{de2018molgan,\n  title={{MolGAN: An implicit generative model for small\n  molecular graphs}},\n  author={De Cao, Nicola and Kipf, Thomas},\n  journal={ICML 2018 workshop on Theoretical Foundations \n  and Applications of Deep Generative Models},\n  year={2018}\n}\n\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fnicola-decao%2FMolGAN","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fnicola-decao%2FMolGAN","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fnicola-decao%2FMolGAN/lists"}