{"id":17302269,"url":"https://github.com/baoilleach/deepsmiles","last_synced_at":"2026-03-11T17:01:05.907Z","repository":{"id":51094776,"uuid":"149261468","full_name":"baoilleach/deepsmiles","owner":"baoilleach","description":"DeepSMILES - A variant of SMILES for use in machine-learning","archived":false,"fork":false,"pushed_at":"2021-05-24T08:07:54.000Z","size":31,"stargazers_count":137,"open_issues_count":6,"forks_count":30,"subscribers_count":7,"default_branch":"master","last_synced_at":"2025-05-11T20:42:59.741Z","etag":null,"topics":["generative-models","machine-learning","neural-networks","smiles"],"latest_commit_sha":null,"homepage":null,"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/baoilleach.png","metadata":{"files":{"readme":"README.rst","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":"2018-09-18T09:20:23.000Z","updated_at":"2025-04-09T14:16:27.000Z","dependencies_parsed_at":"2022-09-04T01:20:42.327Z","dependency_job_id":null,"html_url":"https://github.com/baoilleach/deepsmiles","commit_stats":null,"previous_names":["nextmovesoftware/deepsmiles"],"tags_count":2,"template":false,"template_full_name":null,"purl":"pkg:github/baoilleach/deepsmiles","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/baoilleach%2Fdeepsmiles","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/baoilleach%2Fdeepsmiles/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/baoilleach%2Fdeepsmiles/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/baoilleach%2Fdeepsmiles/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/baoilleach","download_url":"https://codeload.github.com/baoilleach/deepsmiles/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/baoilleach%2Fdeepsmiles/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":259352272,"owners_count":22844735,"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":["generative-models","machine-learning","neural-networks","smiles"],"created_at":"2024-10-15T11:47:02.141Z","updated_at":"2025-12-12T00:50:26.866Z","avatar_url":"https://github.com/baoilleach.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"DeepSMILES\n==========\n\nThis Python module can convert well-formed SMILES (that is, as written by a cheminformatics toolkit) to DeepSMILES. It also does the reverse conversion.\n\nInstall the latest version with::\n\n  pip install --upgrade deepsmiles\n\nDeepSMILES is a SMILES-like syntax suited to machine learning. Rings are indicated using a single symbol instead of two, while branches do not use matching parentheses but rather use a right parenthesis as a 'pop' operator.\n\nFor example, benzene is `c1ccccc1` in SMILES but `cccccc6` in DeepSMILES (where the `6` indicates the ring size). As a branch example, the SMILES `C(Br)(OC)I` can be converted to the DeepSMILES `CBr)OC))I`. For more information, please see the corresponding preprint (https://doi.org/10.26434/chemrxiv.7097960.v1) or the lightning talk at https://www.slideshare.net/NextMoveSoftware/deepsmiles.\n\nThe library is used as follows:\n\n.. code-block:: python\n\n        import deepsmiles\n        print(\"DeepSMILES version: %s\" % deepsmiles.__version__)\n        converter = deepsmiles.Converter(rings=True, branches=True)\n        print(converter) # record the options used\n\n        encoded = converter.encode(\"c1cccc(C(=O)Cl)c1\")\n        print(\"Encoded: %s\" % encoded)\n\n        try:\n            decoded = converter.decode(encoded)\n        except deepsmiles.DecodeError as e:\n            decoded = None\n            print(\"DecodeError! Error message was '%s'\" % e.message)\n\n        if decoded:\n            print(\"Decoded: %s\" % decoded)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fbaoilleach%2Fdeepsmiles","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fbaoilleach%2Fdeepsmiles","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fbaoilleach%2Fdeepsmiles/lists"}