{"id":23226452,"url":"https://github.com/jenskrumsieck/chemsharp","last_synced_at":"2025-08-19T13:33:02.577Z","repository":{"id":39205840,"uuid":"284711532","full_name":"JensKrumsieck/ChemSharp","owner":"JensKrumsieck","description":"Library for processing of chemistry related files (aiming at spectroscopy and structural files)","archived":false,"fork":false,"pushed_at":"2024-06-13T06:46:52.000Z","size":7027,"stargazers_count":12,"open_issues_count":7,"forks_count":5,"subscribers_count":3,"default_branch":"master","last_synced_at":"2024-09-25T09:06:59.401Z","etag":null,"topics":["3d","bruker","chemdraw","cheminformatics","chemistry","chemsharp","crystallography","csharp","epr","epr-spectroscopy","helix-toolkit","nmr","nmr-spectroscopy","spectroscopy","tu-braunschweig","unity","uvvis","uvvis-spectroscopy","varian"],"latest_commit_sha":null,"homepage":"","language":"C#","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/JensKrumsieck.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":".github/FUNDING.yml","license":"LICENSE","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},"funding":{"custom":["paypal.me/codeQuake"]}},"created_at":"2020-08-03T13:45:25.000Z","updated_at":"2024-09-18T07:53:17.000Z","dependencies_parsed_at":"2023-02-17T05:45:47.717Z","dependency_job_id":"840dd553-b4cc-498d-9938-c0a3fa14cf9e","html_url":"https://github.com/JensKrumsieck/ChemSharp","commit_stats":{"total_commits":618,"total_committers":2,"mean_commits":309.0,"dds":0.03398058252427183,"last_synced_commit":"7a49ffead16b14a9415be581f460c9d13f221edb"},"previous_names":[],"tags_count":31,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/JensKrumsieck%2FChemSharp","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/JensKrumsieck%2FChemSharp/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/JensKrumsieck%2FChemSharp/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/JensKrumsieck%2FChemSharp/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/JensKrumsieck","download_url":"https://codeload.github.com/JensKrumsieck/ChemSharp/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":230355828,"owners_count":18213540,"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":["3d","bruker","chemdraw","cheminformatics","chemistry","chemsharp","crystallography","csharp","epr","epr-spectroscopy","helix-toolkit","nmr","nmr-spectroscopy","spectroscopy","tu-braunschweig","unity","uvvis","uvvis-spectroscopy","varian"],"created_at":"2024-12-19T00:17:53.859Z","updated_at":"2024-12-19T00:17:54.284Z","avatar_url":"https://github.com/JensKrumsieck.png","language":"C#","funding_links":["paypal.me/codeQuake"],"categories":[],"sub_categories":[],"readme":"\u003cp align=\"center\"\u003e\n\u003cimg src=\"https://raw.githubusercontent.com/JensKrumsieck/ChemSharp/master/icon.png\" height=\"125px\" /\u003e\u003c/p\u003e\n\u003ch1 align=\"center\" \u003eChemSharp\u003c/h1\u003e\n\u003ch3 align=\"center\"\u003e.NET Library for processing of chemistry related files. Powers \u003ca href=\"https://github.com/JensKrumsieck/PorphyStruct\"\u003ePorphyStruct\u003c/a\u003e!\u003c/h3\u003e\n\n[![Maintainability](https://api.codeclimate.com/v1/badges/bb81db40213cc68deb97/maintainability)](https://codeclimate.com/github/JensKrumsieck/ChemSharp/maintainability)\n![.NET](https://github.com/JensKrumsieck/ChemSharp/workflows/.NET/badge.svg)\n[![GitHub issues](https://img.shields.io/github/issues/JensKrumsieck/ChemSharp)](https://github.com/JensKrumsieck/ChemSharp/issues)\n![GitHub commit activity](https://img.shields.io/github/commit-activity/y/JensKrumsieck/ChemSharp)\n[![GitHub license](https://img.shields.io/github/license/JensKrumsieck/ChemSharp)](https://github.com/JensKrumsieck/ChemSharp/blob/master/LICENSE)\n![GitHub tag (latest by date)](https://img.shields.io/github/v/tag/jenskrumsieck/chemsharp)\n\u003chr/\u003e\n\n### NuGet Packages\n\n| | |\n|-|-|\n| `ChemSharp` | [![NuGet Badge](https://buildstats.info/nuget/ChemSharp)](https://www.nuget.org/packages/ChemSharp/) |\n| `ChemSharp.Molecules` | [![NuGet Badge](https://buildstats.info/nuget/ChemSharp.Molecules)](https://www.nuget.org/packages/ChemSharp.Molecules/) |\n| `ChemSharp.Molecules.Blazor` | [![NuGet Badge](https://buildstats.info/nuget/ChemSharp.Molecules.Blazor)](https://www.nuget.org/packages/ChemSharp.Molecules.Blazor/) |\n| `ChemSharp.Molecules.HelixToolkit` | [![NuGet Badge](https://buildstats.info/nuget/ChemSharp.Molecules.HelixToolkit)](https://www.nuget.org/packages/ChemSharp.Molecules.HelixToolkit/) |\n| `ChemSharp.Spectroscopy` | [![NuGet Badge](https://buildstats.info/nuget/ChemSharp.Spectroscopy)](https://www.nuget.org/packages/ChemSharp.Spectroscopy/) |\n|`ChemSharp.UnitConversion` | [![NuGet Badge](https://buildstats.info/nuget/ChemSharp.UnitConversion)](https://www.nuget.org/packages/ChemSharp.UnitConversion/) |\n\n\n\u003csup\u003eCI Releases at: \u003ca href=\"https://github.com/JensKrumsieck/ChemSharp/packages/\"\u003eGitHub Packages\u003c/a\u003e \u003c/sup\u003e\n\n### Features\n\n* Open and process Molecular files (see [Supported Filetypes](#molecule))\n* Sum formula operations and elemental analysis calculation\n* Using Elemental Data from https://github.com/JensKrumsieck/periodic-table\n* Blazor view for molecules using three.js\n* Open and process Spectroscopy related files (see [Supported Filetypes](#spectroscopy))\n* Unit Conversion for (Energy, Magnetic Units, Mass)\n\n### Basic Usage\n\n#### Create Molecules\n\nMolecules can be created in a lot of ways. The easiest way is to use MoleculeFactory.Create, which accepts a string\npath.\n\n```csharp\n//Creates a molecule from cif file\nconst string path = \"files/cif.cif\";\nvar mol = Molecule.FromFile(path);\n```\n\n#### Create Spectra\n\nSpectra can be created by using the Spectrum.FromFile Method.\n\n```csharp\n//Creates an UV/Vis Spectrum\nconst string path = \"files/uvvis.dsw\";\nvar uvvis = Spectrum.FromFile(path);\n```\n\n\n### Supported Filetypes\n\n* **Molecule**\n    * **Import** (**XYZ**, **CIF** (crystallographic information file, CCDC), **MOL2** (TRIPOS Mol2), **PDB** (Protein\n      Data Bank file), **MOL** (MDL MOL, ChemSpider), **CDXML** (Single Molecule only, 2D))\n    * **Export** (XYZ, MOL2)\n\n* **Spectroscopy**\n    * **Import** (Varian/Agilient DSW, Bruker EMX SPC/PAR, Bruker TopSpin (fid, (1r/1i processed spectra), JCAMP-DX (\n      acqus, procs, ...)), CSV)\n    * **Export** (CSV)\n\n#### Used Libraries:\n\n* [MathNet.Numerics](https://github.com/mathnet/mathnet-numerics)\n\n#### Compatibility\n\n* .NET Standard 2.0, .NET Standard 2.1, .NET 5, .NET 6\n* Blazor (see ChemSharp.Molecules.Blazor)\n* \u003ca href=\"https://github.com/JensKrumsieck/ChemSharp/wiki/Use-with-HelixToolkit-(WPF)\"\u003eHelixToolkit\u003c/a\u003e via\n  ChemSharp.Molecules.HelixToolkit\n* Unity (see https://github.com/JensKrumsieck/ChemSharpUnityExample)\n\n### Used by (Highlights):\n\n*  \u003cimg src=\"https://github.com/JensKrumsieck/PorphyStruct/blob/master/PorphyStruct.WPF/Resources/porphystruct.png\" alt=\"logo\" height=\"16\"/\u003e  **[PorphyStruct](https://github.com/JensKrumsieck/PorphyStruct)**\n* \u003cimg src=\"https://raw.githubusercontent.com/JensKrumsieck/CHN-Tool/master/.github/chn.png\" alt=\"logo\" height=\"16\"/\u003e  **[CHN-Tool](https://github.com/JensKrumsieck/CHN-Tool)**\n\n### Stats\n\n![Alt](https://repobeats.axiom.co/api/embed/dc542332761cc7e16b22d8bfe0454a55de4620c4.svg \"Repobeats analytics image\")\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjenskrumsieck%2Fchemsharp","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fjenskrumsieck%2Fchemsharp","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjenskrumsieck%2Fchemsharp/lists"}