{"id":18766415,"url":"https://github.com/mcs07/molvs","last_synced_at":"2025-04-06T01:06:33.364Z","repository":{"id":45748922,"uuid":"21352292","full_name":"mcs07/MolVS","owner":"mcs07","description":"Molecule Validation and Standardization","archived":false,"fork":false,"pushed_at":"2020-04-16T18:15:23.000Z","size":272,"stargazers_count":170,"open_issues_count":22,"forks_count":55,"subscribers_count":18,"default_branch":"master","last_synced_at":"2025-03-30T00:05:40.742Z","etag":null,"topics":["cheminformatics","chemistry","python","rdkit","standardization","validation"],"latest_commit_sha":null,"homepage":"https://molvs.readthedocs.io/","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/mcs07.png","metadata":{"files":{"readme":"README.rst","changelog":"CHANGELOG.md","contributing":"CONTRIBUTING.rst","funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null}},"created_at":"2014-06-30T13:37:47.000Z","updated_at":"2025-03-20T19:41:47.000Z","dependencies_parsed_at":"2022-08-29T11:20:29.461Z","dependency_job_id":null,"html_url":"https://github.com/mcs07/MolVS","commit_stats":null,"previous_names":[],"tags_count":10,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2FMolVS","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2FMolVS/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2FMolVS/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2FMolVS/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/mcs07","download_url":"https://codeload.github.com/mcs07/MolVS/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":247419859,"owners_count":20936012,"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":["cheminformatics","chemistry","python","rdkit","standardization","validation"],"created_at":"2024-11-07T18:40:44.839Z","updated_at":"2025-04-06T01:06:33.333Z","avatar_url":"https://github.com/mcs07.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"MolVS: Molecule Validation and Standardization\n==============================================\n\n.. image:: https://img.shields.io/pypi/v/MolVS.svg?style=flat-square\n    :alt: PyPI package\n    :target: https://pypi.python.org/pypi/MolVS\n\n.. image:: https://img.shields.io/conda/vn/conda-forge/molvs.svg?style=flat-square\n    :alt: Conda package\n    :target: https://anaconda.org/conda-forge/molvs\n\n.. image:: https://img.shields.io/github/license/mcs07/MolVS.svg?style=flat-square\n    :alt: MIT license\n    :target: https://github.com/mcs07/MolVS/blob/master/LICENSE\n\n.. image:: https://img.shields.io/azure-devops/build/mcs07/MolVS/1.svg?style=flat-square\n    :alt: Azure DevOps tests\n    :target: https://dev.azure.com/mcs07/MolVS/_build?definitionId=1\n\n**MolVS** is a molecule validation and standardization tool, written in Python using the `RDKit chemistry framework`_.\n\nBuilding a collection of chemical structures from different sources can be difficult due to differing representations,\ndrawing conventions and mistakes. MolVS can standardize chemical structures to improve data quality, help with\nde-duplication and identify relationships between molecules.\n\nThere are sensible defaults that make it easy to get started::\n\n    \u003e\u003e\u003e from molvs import standardize_smiles\n    \u003e\u003e\u003e standardize_smiles('[Na]OC(=O)c1ccc(C[S+2]([O-])([O-]))cc1')\n    '[Na+].O=C([O-])c1ccc(CS(=O)=O)cc1'\n\nInstallation\n------------\n\nTo install MolVS with Anaconda Python, simply run::\n\n    conda install -c conda-forge molvs\n\nAlternatively, try one of the other `installation options`_.\n\nDocumentation\n-------------\n\nFull documentation is available at https://molvs.readthedocs.io.\n\nContribute\n----------\n\n-  Feature ideas and bug reports are welcome on the `Issue Tracker`_.\n-  Fork the `source code`_ on GitHub, make changes and send a pull request.\n\nLicense\n-------\n\nMolVS is licensed under the `MIT license`_.\n\nSimilar projects\n----------------\n\nThere are a number of projects with similar goals that take differing approaches:\n\n- `Francis Atkinson's Standardiser`_\n- `RSC Chemistry Validation and Standardization Platform (CVSP)`_\n- `PubChem Standardization Service`_\n- `Tripod Structure standardizer`_\n- `FDA Substance Registration System Standard Operating Procedure`_\n- `ChemAxon Structure Standardizer`_\n\n\n.. _`RDKit chemistry framework`: http://www.rdkit.org\n.. _`installation options`: http://molvs.readthedocs.io/en/latest/guide/install.html\n.. _`source code`: https://github.com/mcs07/MolVS\n.. _`Issue Tracker`: https://github.com/mcs07/MolVS/issues\n.. _`MIT license`: https://github.com/mcs07/MolVS/blob/master/LICENSE\n.. _`Francis Atkinson's Standardiser`: https://wwwdev.ebi.ac.uk/chembl/extra/francis/standardiser/\n.. _`RSC Chemistry Validation and Standardization Platform (CVSP)`: http://cvsp.chemspider.com\n.. _`PubChem Standardization Service`: https://pubchem.ncbi.nlm.nih.gov/standardize/standardize.cgi\n.. _`Tripod Structure standardizer`: https://tripod.nih.gov/?p=61\n.. _`FDA Substance Registration System Standard Operating Procedure`: http://www.fda.gov/downloads/ForIndustry/DataStandards/SubstanceRegistrationSystem-UniqueIngredientIdentifierUNII/ucm127743.pdf\n.. _`ChemAxon Structure Standardizer`: http://www.chemaxon.com/products/standardizer/\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmcs07%2Fmolvs","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmcs07%2Fmolvs","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmcs07%2Fmolvs/lists"}