{"id":19722413,"url":"https://github.com/tinaccil/isomers_generator","last_synced_at":"2025-04-29T22:30:37.049Z","repository":{"id":181997503,"uuid":"251357696","full_name":"TinacciL/Isomers_generator","owner":"TinacciL","description":"Python code for generating all the possible molecules starting from a chemical formula ","archived":false,"fork":false,"pushed_at":"2023-12-25T09:58:00.000Z","size":474,"stargazers_count":8,"open_issues_count":0,"forks_count":0,"subscribers_count":2,"default_branch":"master","last_synced_at":"2025-04-05T19:51:14.116Z","etag":null,"topics":["chemistry","chemoinformatics","isomers","reaction-networks"],"latest_commit_sha":null,"homepage":"","language":"Jupyter Notebook","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/TinacciL.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE.md","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null}},"created_at":"2020-03-30T16:06:18.000Z","updated_at":"2024-09-10T18:31:44.000Z","dependencies_parsed_at":null,"dependency_job_id":"bf8b01b8-ddb0-47e2-a69a-1254d1f4f526","html_url":"https://github.com/TinacciL/Isomers_generator","commit_stats":null,"previous_names":["tinaccil/isomers_generator"],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/TinacciL%2FIsomers_generator","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/TinacciL%2FIsomers_generator/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/TinacciL%2FIsomers_generator/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/TinacciL%2FIsomers_generator/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/TinacciL","download_url":"https://codeload.github.com/TinacciL/Isomers_generator/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":251592913,"owners_count":21614441,"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":["chemistry","chemoinformatics","isomers","reaction-networks"],"created_at":"2024-11-11T23:17:16.552Z","updated_at":"2025-04-29T22:30:36.589Z","avatar_url":"https://github.com/TinacciL.png","language":"Jupyter Notebook","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Isomers Generator\n\nIsomers Generator is a python program for generate all the possible molecules starting from the molecular formula.\nThe porpouse of this open source program is not to provide a optimatize tool but a frindly tool to work and generate all the possibile molecules.    \n\n## Installation\n\nThis program used a python3 interface, to run this code you must install on your machine this list of packages:\n\n* ```matplotlib```\n* ```networkx```\n* ```itertools```\n* ```random```\n\nThe program is inside the ```functions.py``` file, inside this file there are some file that can you help to visualize the molecules and show the properties of those.\n\n## Usage\n\n**Main code:**\n\n```python\nimport networkx as nx\nfrom IG_lib import isomers_generator\n\nn_H = 1 # the number (int) of hydrogen atoms\nn_C = 1 # the number (int) of carbon atoms\nn_N = 1 # the number (int) of nitrogen atoms\nn_O = 1 # the number (int) of oxygen atoms\n\ntree = isomers_generator(n_H,n_C,n_N,n_O) # tree is a tree in which each node are a molecule in the process of creation, the leaf are the all possibile molecules generated\n```\n\n**Other functions:**\n\nFunction that print the tree.\n\n```python\nfrom IG_lib import tree_image\n\ntree_image(tree)\n```\n\nFunction that print one molecule from the tree:\n\n```python\nfrom IG_lib import mol_graph_image\n\ni = 4 # the i-node of the tree\ng = tree.nodes[i]['graph']\nmol_graph_image(g)\n```\n\nFunction that print all the info of the atoms in the molecule:\n\n```python\nfrom IG_lib import atoms_property\n\natoms_property(g)\n```\n\n## Documentation\n\n* [Isomers Generator](https://github.com/TinacciL/Isomers_generator/blob/master/IG_documentation.pdf)\n\n## Todo\n* Find the most stable structures with emirical methods (filter)\n* Show radicals and lone pairs in the image\n\n## Contributing\nPull requests are welcome. For major changes, please open an issue first to discuss what you would like to change.\n\n## Acknowledgments\nThis project has received funding within the European Union’s Horizon 2020 research and innovation programme from the Marie Sklodowska-Curie for the project ”Astro-Chemical Origins” (ACO), grant agreement No 811312.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftinaccil%2Fisomers_generator","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftinaccil%2Fisomers_generator","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftinaccil%2Fisomers_generator/lists"}