{"id":28287055,"url":"https://github.com/drreetusharma/molpropviz","last_synced_at":"2026-02-20T01:02:44.558Z","repository":{"id":287242633,"uuid":"964078218","full_name":"DrReetuSharma/molpropviz","owner":"DrReetuSharma","description":"Visualization tool for molecular properties.","archived":false,"fork":false,"pushed_at":"2025-04-17T13:14:44.000Z","size":165,"stargazers_count":1,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"main","last_synced_at":"2025-10-18T10:53:51.233Z","etag":null,"topics":["ci-cd","docker","docker-compose","python"],"latest_commit_sha":null,"homepage":"https://aspire10x.com/","language":"HTML","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/DrReetuSharma.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"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,"zenodo":null}},"created_at":"2025-04-10T16:50:23.000Z","updated_at":"2025-04-17T13:15:04.000Z","dependencies_parsed_at":"2025-04-10T18:50:36.290Z","dependency_job_id":"c2b46115-011a-478b-a764-914e8e7edf7d","html_url":"https://github.com/DrReetuSharma/molpropviz","commit_stats":null,"previous_names":["drreetusharma/molpropviz"],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/DrReetuSharma/molpropviz","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/DrReetuSharma%2Fmolpropviz","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/DrReetuSharma%2Fmolpropviz/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/DrReetuSharma%2Fmolpropviz/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/DrReetuSharma%2Fmolpropviz/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/DrReetuSharma","download_url":"https://codeload.github.com/DrReetuSharma/molpropviz/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/DrReetuSharma%2Fmolpropviz/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":29637923,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-02-19T22:32:43.237Z","status":"ssl_error","status_checked_at":"2026-02-19T22:32:38.330Z","response_time":117,"last_error":"SSL_connect returned=1 errno=0 peeraddr=140.82.121.6:443 state=error: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"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":["ci-cd","docker","docker-compose","python"],"created_at":"2025-05-21T22:11:00.995Z","updated_at":"2026-02-20T01:02:44.536Z","avatar_url":"https://github.com/DrReetuSharma.png","language":"HTML","funding_links":[],"categories":[],"sub_categories":[],"readme":"\u003c!DOCTYPE html\u003e\n\u003chtml lang=\"en\"\u003e\n\u003chead\u003e\n    \u003cmeta charset=\"UTF-8\"\u003e\n    \u003cmeta name=\"viewport\" content=\"width=device-width, initial-scale=1.0\"\u003e\n    \u003ctitle\u003eDocumentation | Molecule Property Calculator\u003c/title\u003e\n    \u003clink href=\"https://cdn.jsdelivr.net/npm/bootstrap@4.5.2/dist/css/bootstrap.min.css\" rel=\"stylesheet\"\u003e\n    \u003cstyle\u003e\n        body {\n            margin-top: 30px;\n        }\n        .container {\n            max-width: 800px;\n            margin: 0 auto;\n        }\n        .btn-primary {\n            width: 100%;\n        }\n    \u003c/style\u003e\n\u003c/head\u003e\n\u003cbody\u003e\n    \u003cdiv class=\"container\"\u003e\n        \u003ch1 class=\"text-center\"\u003eDocumentation/Tutorial for ASPIRE10X-Molecule Property Analyzer\u003c/h1\u003e\n\n        \u003cp\u003eThis web application is designed to calculate a range of essential molecular properties from SMILES data. Researchers, scientists, and drug developers can use this tool to quickly assess the molecular characteristics of their compounds in a user-friendly and efficient manner.\u003c/p\u003e\n\n        \u003cp\u003eInput file to be uploaded should be in csv format with first and second column as ID and SMILES, respectively.\u003c/p\u003e\n\n        \u003ch3\u003eProperties Calculated by the Web App:\u003c/h3\u003e\n        \u003cul\u003e\n            \u003cli\u003e\u003cstrong\u003eMolecular Weight (MolWt)\u003c/strong\u003e: Measures the total mass of a molecule, essential for understanding its solubility and stability.\u003c/li\u003e\n            \u003cli\u003e\u003cstrong\u003eNumber of Rings (NumRings)\u003c/strong\u003e: Provides insight into the structural complexity and rigidity of the molecule.\u003c/li\u003e\n            \u003cli\u003e\u003cstrong\u003eTopological Polar Surface Area (TPSA)\u003c/strong\u003e: Reflects the molecule's ability to form hydrogen bonds and its interaction with biological targets.\u003c/li\u003e\n            \u003cli\u003e\u003cstrong\u003eMolecular LogP (MolLogP)\u003c/strong\u003e: Indicates the hydrophobicity of the molecule, affecting its absorption and distribution in the body.\u003c/li\u003e\n            \u003cli\u003e\u003cstrong\u003eNumber of Hydrogen Bond Acceptors (NumHAcceptors)\u003c/strong\u003e: A critical factor in drug-receptor binding interactions.\u003c/li\u003e\n            \u003cli\u003e\u003cstrong\u003eNumber of Hydrogen Bond Donors (NumHDonors)\u003c/strong\u003e: Affects drug solubility and interaction with biological systems.\u003c/li\u003e\n            \u003cli\u003e\u003cstrong\u003eHeavy Atom Count (HeavyAtomCount)\u003c/strong\u003e: Gives an estimate of molecular complexity, influencing various physicochemical properties.\u003c/li\u003e\n            \u003cli\u003e\u003cstrong\u003eExact Molecular Weight (ExactMolWt)\u003c/strong\u003e: Provides the precise molecular mass, crucial for mass spectrometry analysis.\u003c/li\u003e\n            \u003cli\u003e\u003cstrong\u003eBertz Conjectural Topological Index (BertzCT)\u003c/strong\u003e: A measure of molecular complexity, related to molecular stability and reactivity.\u003c/li\u003e\n            \u003cli\u003e\u003cstrong\u003eChi0 and Chi1 (Connectivity Indices)\u003c/strong\u003e: Important for understanding the molecule's topology and its reactivity patterns.\u003c/li\u003e\n            \u003cli\u003e\u003cstrong\u003eNumber of OH Groups (NHOH)\u003c/strong\u003e: Impacts solubility and biological activity, especially in pharmaceutical compounds.\u003c/li\u003e\n        \u003c/ul\u003e\n\n        \u003cp\u003eThe web app provides a quick and efficient way to calculate these properties by uploading a CSV file containing SMILES notation. This tool significantly accelerates the drug design and molecular research process, allowing researchers to focus more on insights rather than computational tasks.\u003c/p\u003e\n\n        \u003ch3\u003eImpact on the Scientific Field:\u003c/h3\u003e\n        \u003cp\u003eBy enabling rapid analysis of molecular properties, this web app can enhance the efficiency of drug discovery, material science, and molecular biology. The ability to assess key properties such as solubility, stability, and reactivity is crucial for developing effective pharmaceutical compounds and advanced materials. This tool empowers researchers to make data-driven decisions faster, thus potentially leading to breakthroughs in drug design and other molecular applications.\u003c/p\u003e\n\n          \u003cp class=\"text-center\"\u003e\n            For further inquiries or technical support, please contact: \n            \u003cbr\u003e\n            \u003ca href=\"mailto:sharmar@aspire10x.com\"\u003esharmar@aspire10x.com\u003c/a\u003e\n        \u003c/p\u003e\n\n        \u003cdiv class=\"text-center mt-4\"\u003e\n    \u003ca href=\"/\" class=\"btn btn-primary\"\u003eGo Back to Molecular Property Analyzer\u003c/a\u003e\n\u003c/div\u003e\n    \u003c/div\u003e\n\n    \u003cscript src=\"https://cdn.jsdelivr.net/npm/bootstrap@4.5.2/dist/js/bootstrap.bundle.min.js\"\u003e\u003c/script\u003e\n\u003c/body\u003e\n\u003c/html\u003e\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdrreetusharma%2Fmolpropviz","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fdrreetusharma%2Fmolpropviz","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdrreetusharma%2Fmolpropviz/lists"}