{"id":13481383,"url":"https://github.com/HIPS/neural-fingerprint","last_synced_at":"2025-03-27T12:30:52.922Z","repository":{"id":47227872,"uuid":"21008047","full_name":"HIPS/neural-fingerprint","owner":"HIPS","description":"Convolutional nets which can take molecular graphs of arbitrary size as input.","archived":false,"fork":false,"pushed_at":"2018-01-23T17:41:49.000Z","size":52436,"stargazers_count":494,"open_issues_count":4,"forks_count":158,"subscribers_count":58,"default_branch":"master","last_synced_at":"2024-10-30T15:50:43.762Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":"","language":"TeX","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/HIPS.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"license.txt","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null}},"created_at":"2014-06-19T16:47:17.000Z","updated_at":"2024-10-05T14:30:49.000Z","dependencies_parsed_at":"2022-08-31T12:51:56.458Z","dependency_job_id":null,"html_url":"https://github.com/HIPS/neural-fingerprint","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/HIPS%2Fneural-fingerprint","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/HIPS%2Fneural-fingerprint/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/HIPS%2Fneural-fingerprint/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/HIPS%2Fneural-fingerprint/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/HIPS","download_url":"https://codeload.github.com/HIPS/neural-fingerprint/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":245844815,"owners_count":20681783,"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":"2024-07-31T17:00:51.366Z","updated_at":"2025-03-27T12:30:47.893Z","avatar_url":"https://github.com/HIPS.png","language":"TeX","funding_links":[],"categories":["Deep Learning","TeX","分子"],"sub_categories":["网络服务_其他"],"readme":"Neural Graph Fingerprints\n=============\n\n\u003cimg src=\"https://github.com/HIPS/DeepMolecules/blob/master/paper/figures/3d-nets/net1.png\" width=\"300\"\u003e\n\nThis software package implements convolutional nets which can take molecular graphs of arbitrary size as input.\nThese are useful for predicting the properties of novel molecules, and are designed to be a drop-in replacement for Morgan or ECFP fingerprints.\n\nThe paper describing the algorithm used is:\n\n[Convolutional Networks on Graphs for Learning Molecular Fingerprints](http://arxiv.org/pdf/1509.09292.pdf)\n\nby\n\nDavid Duvenaud, Dougal Maclaurin, Jorge Aguilera-Iparraguirre, Rafael Gómez-Bombarelli, Timothy Hirzel, Alán Aspuru-Guzik, and Ryan P. Adams.\n\n## How to install\n\nThis package requires:\n* Scipy version \u003e= 0.15.0\n* [RDkit](http://www.rdkit.org/docs/Install.html)\n* [Autograd](http:github.com/HIPS/autograd) (Just run `pip install autograd`)\n\n## Examples\n\nThis package includes a [regression example](examples/regression.py) and a [visualization example](examples/visualization.py) in the examples directory.\n\n## Authors\n\nThis software was primarily written by [David Duvenaud](https://www.cs.toronto.edu/~duvenaud/), [Dougal Maclaurin](https://dougalmaclaurin.com/), and [Ryan P. Adams](http://www.seas.harvard.edu/directory/~rpa).\nPlease feel free to submit any bugs or feature requests.\nWe'd also love to hear about your experiences with this package in general.\nDrop us an email!\n\nWe want to thank Jennifer Wei for helpful contributions and advice, and Analog Devices International and Samsung Advanced Institute of Technology for their generous support.\n\n## TensorFlow and Theano implementations\n\nA Tensorflow implementation of a closely-related algorithm can be found at [https://github.com/momeara/DeepSEA](https://github.com/momeara/DeepSEA)\n\nand a Theano implementation can be found at [https://github.com/debbiemarkslab/neural-fingerprint-theano](https://github.com/debbiemarkslab/neural-fingerprint-theano)\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2FHIPS%2Fneural-fingerprint","html_url":"https://awesome.ecosyste.ms/projects/github.com%2FHIPS%2Fneural-fingerprint","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2FHIPS%2Fneural-fingerprint/lists"}