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Contributors"},"license":"MIT","homepage":"https://github.com/molstar/molstar#readme","repository":{"type":"git","url":"git+https://github.com/molstar/molstar.git"},"description":"A comprehensive macromolecular library.","contributors":[{"name":"Alexander Rose","email":"alexander.rose@weirdbyte.de"},{"name":"David Sehnal","email":"david.sehnal@gmail.com"},{"name":"Sebastian Bittrich","email":"sebastian.bittrich@rcsb.org"},{"name":"Áron Samuel Kovács","email":"aron.kovacs@mail.muni.cz"},{"name":"Ludovic Autin","email":"autin@scripps.edu"},{"name":"Michal Malý","email":"michal.maly@ibt.cas.cz"},{"name":"Jiří Černý","email":"jiri.cerny@ibt.cas.cz"},{"name":"Panagiotis Tourlas","email":"panagiot_tourlov@hotmail.com"},{"name":"Adam Midlik","email":"midlik@gmail.com"},{"name":"Koya Sakuma","email":"koya.sakuma.work@gmail.com"},{"name":"Gianluca Tomasello","email":"giagitom@gmail.com"},{"name":"Ke Ma","email":"mark.ma@rcsb.org"},{"name":"Jason Pattle","email":"jpattle@exscientia.co.uk"},{"name":"David Williams","email":"dwilliams@nobiastx.com"},{"name":"Zhenyu Zhang","email":"jump2cn@gmail.com"},{"name":"Russell Parker","email":"russell@benchling.com"},{"name":"Dominik Tichy","email":"tichydominik451@gmail.com"},{"name":"Yana Rose","email":"yana.v.rose@gmail.com"},{"name":"Yakov Pechersky","email":"ffxen158@gmail.com"},{"name":"Christian Dominguez","email":"christian.99dominguez@gmail.com"},{"name":"Cai Huiyu","email":"szmun.caihy@gmail.com"},{"name":"Ryan DiRisio","email":"rjdiris@gmail.com"},{"name":"Dušan Veľký","email":"dvelky@mail.muni.cz"},{"name":"Neli Fonseca","email":"neli@ebi.ac.uk"},{"name":"Paul Pillot","email":"paul.pillot@tandemai.com"},{"name":"Herman Bergwerf","email":"post@hbergwerf.nl"},{"name":"Eric E","email":"etongfu@outlook.com"},{"name":"Xavier Martinez","email":"xavier.martinez.xm@gmail.com"},{"name":"Alex Chan","email":"smalldirkalex@gmail.com"},{"name":"Simeon Borko","email":"simeon.borko@gmail.com"},{"name":"Ventura Rivera","email":"venturaxrivera@gmail.com"},{"name":"Andy Turner","email":"agdturner@gmail.com"},{"name":"Lukáš Polák","email":"admin@lukaspolak.cz"},{"name":"Chetan Mishra","email":"chetan.s115@gmail.com"},{"name":"Zach Charlop-Powers","email":"zach.charlop.powers@gmail.com"},{"name":"Kim Juho","email":"juho_kim@outlook.com"},{"name":"Victoria Doshchenko","email":"doshchenko.victoria@gmail.com"},{"name":"Diego del Alamo","email":"diego.delalamo@gmail.com"},{"name":"Tianzhen Lin","email":"tangent@usa.net","url":"Tangent"},{"name":"Russ Taylor","email":"russ@reliasolve.com"},{"name":"Tadej Satler","email":"tadej.satler@gmail.com"},{"name":"Himanshu Raj","email":"himanshuraj6771@gmail.com"},{"name":"Marek Eibel","email":"108737044+kerrambit@users.noreply.github.com"}],"maintainers":[{"name":"arose","email":"alexander.rose@weirdbyte.de"},{"name":"dsehnal","email":"david.sehnal@gmail.com"}],"readme":"[![License](http://img.shields.io/badge/license-MIT-blue.svg?style=flat)](./LICENSE)\r\n[![npm version](https://badge.fury.io/js/molstar.svg)](https://www.npmjs.com/package/molstar)\r\n[![Build](https://github.com/molstar/molstar/actions/workflows/node.yml/badge.svg)](https://github.com/molstar/molstar/actions/workflows/node.yml)\r\n[![Gitter](https://badges.gitter.im/molstar/Lobby.svg)](https://gitter.im/molstar/Lobby)\r\n\r\n# Mol*\r\n\r\nThe goal of **Mol\\*** (*/'mol-star/*) is to provide a technology stack that serves as a basis for the next-generation data delivery and analysis tools for (not only) macromolecular structure data. Mol* development was jointly initiated by PDBe and RCSB PDB to combine and build on the strengths of [LiteMol](https://litemol.org) (developed by PDBe) and [NGL](https://nglviewer.org) (developed by RCSB PDB) viewers.\r\n\r\nWhen using Mol*, please cite:\r\n\r\nDavid Sehnal, Sebastian Bittrich, Mandar Deshpande, Radka Svobodová, Karel Berka, Václav Bazgier, Sameer Velankar, Stephen K Burley, Jaroslav Koča, Alexander S Rose: [Mol* Viewer: modern web app for 3D visualization and analysis of large biomolecular structures](https://doi.org/10.1093/nar/gkab314), *Nucleic Acids Research*, 2021; https://doi.org/10.1093/nar/gkab314.\r\n\r\n### Protein Data Bank Integrations\r\n\r\n- The [pdbe-molstar](https://github.com/molstar/pdbe-molstar) library is the Mol* implementation used by EMBL-EBI data resources such as [PDBe](https://pdbe.org/), [PDBe-KB](https://pdbe-kb.org/) and [AlphaFold DB](https://alphafold.ebi.ac.uk/). This implementation can be used as a JS plugin and a Web component and supports property/attribute-based easy customisation. It provides helper methods to facilitate programmatic interactions between the web application and the 3D viewer. It also provides a superposition view for overlaying all the observed ligand molecules on representative protein conformations.\r\n\r\n- [rcsb-molstar](https://github.com/molstar/rcsb-molstar) is the Mol* plugin used by [RCSB PDB](https://www.rcsb.org). The project provides additional presets for the visualization of structure alignments and structure motifs such as ligand binding sites. Furthermore, [rcsb-molstar](https://github.com/molstar/rcsb-molstar) allows to interactively add or hide of (parts of) chains, as seen in the [3D Protein Feature View](https://www.rcsb.org/3d-sequence/4hhb).\r\n\r\n\r\n## Project Structure Overview\r\n\r\nThe core of Mol* consists of these modules (see under `src/`):\r\n\r\n- `mol-task` Computation abstraction with progress tracking and cancellation support.\r\n- `mol-data` Collections (integer-based sets, interface to columns/tables, etc.)\r\n- `mol-math` Math related (loosely) algorithms and data structures.\r\n- `mol-io` Parsing library. Each format is parsed into an interface that corresponds to the data stored by it. Support for common coordinate, experimental/map, and annotation data formats.\r\n- `mol-model` Data structures and algorithms (such as querying) for representing molecular data (including coordinate, experimental/map, and annotation data).\r\n- `mol-model-formats` Data format parsers for `mol-model`.\r\n- `mol-model-props` Common \"custom properties\".\r\n- `mol-script` A scripting language for creating representations/scenes and querying (includes the [MolQL query language](https://molql.github.io)).\r\n- `mol-geo` Creating (molecular) geometries.\r\n- `mol-theme` Theming for structure, volume and shape representations.\r\n- `mol-repr` Molecular representations for structures, volumes and shapes.\r\n- `mol-gl` A wrapper around WebGL.\r\n- `mol-canvas3d` A low-level 3d view component. Uses `mol-geo` to generate geometries.\r\n- `mol-state` State representation tree with state saving and automatic updates.\r\n- `mol-plugin` Allow to define modular Mol* plugin instances utilizing `mol-state` and `mol-canvas3d`.\r\n- `mol-plugin-state` State transformations, builders, and managers.\r\n- `mol-plugin-ui` React-based user interface for the Mol* plugin. Some components of the UI are usable outside the main plugin and can be integrated into 3rd party solutions.\r\n- `mol-util` Useful things that do not fit elsewhere.\r\n\r\nMoreover, the project contains the implementation of `servers`, including\r\n\r\n- `servers/model` A tool for accessing coordinate and annotation data of molecular structures.\r\n- `servers/volume` A tool for accessing volumetric experimental data related to molecular structures.\r\n- `servers/plugin-state` A basic server to store Mol* Plugin states.\r\n\r\nThe project also contains performance tests (`perf-tests`), `examples`, and `cli` apps (CIF to BinaryCIF converter and JSON domain annotation to CIF converter).\r\n\r\n## Previous Work\r\nThis project builds on experience from previous solutions:\r\n- [LiteMol Suite](https://www.litemol.org)\r\n- [WebChemistry](https://webchem.ncbr.muni.cz)\r\n- [NGL Viewer](http://nglviewer.org)\r\n- [MMTF](http://mmtf.rcsb.org)\r\n- [MolQL](http://molql.org)\r\n- [PDB Component Library](https://www.ebi.ac.uk/pdbe/pdb-component-library/)\r\n- And many others (list will be continuously expanded).\r\n\r\n## Building & Running\r\n\r\n### Build:\r\n    npm install\r\n    npm run build\r\n\r\n### Build automatically on file save:\r\n    npm run watch\r\n\r\nIf working on just the viewer, ``npm run watch-viewer`` will provide shorter compile times.\r\n\r\n### Build with debug mode enabled:\r\n    DEBUG=molstar npm run watch\r\n\r\nDebug/production mode in browsers can be turned on/off during runtime by calling ``setMolStarDebugMode(true/false, true/false)`` from the dev console.\r\n\r\n### Cleaning and forcing a full rebuild\r\n    npm run clean\r\n\r\nWipes the `build` and `lib` directories and `.tsbuildinfo` files.\r\n\r\n    npm run rebuild\r\n\r\nRuns the cleanup script prior to building the project, forcing a full rebuild of the project.\r\n\r\nUse these commands to resolve occasional build failures which may arise after some dependency updates. Once done, `npm run build` should work again. Note that full rebuilds take more time to complete.\r\n\r\n### Develop with `esbuild`\r\n\r\nExperimental support for faster builds with `esbuild`\r\n- `npm run dev:all` - watch mode for all apps and examples\r\n- `npm run dev:viewer` - watch mode for viewer\r\n- `npm run dev:apps` - watch mode for all apps\r\n- `npm run dev:examples` - watch mode for all examples\r\n- `npm run dev -- -a <app name 1> <app name 2> -e <example name 1> ...` - watch mode for specified apps/examples. `-a`/`-e` with without any names will build everything.\r\n\r\n### Build for production:\r\n    NODE_ENV=production npm run build\r\n\r\n**Run**\r\n\r\nIf not installed previously:\r\n\r\n    npm install -g http-server\r\n\r\n...or a similar solution.\r\n\r\nFrom the root of the project:\r\n\r\n    http-server -p PORT-NUMBER\r\n\r\nand navigate to `build/viewer`\r\n\r\n### Code generation\r\n**CIF schemas**\r\n\r\n    node ./lib/commonjs/cli/cifschema -mip ../../../../mol-data -o src/mol-io/reader/cif/schema/mmcif.ts -p mmCIF\r\n    node ./lib/commonjs/cli/cifschema -mip ../../../../mol-data -o src/mol-io/reader/cif/schema/ccd.ts -p CCD\r\n    node ./lib/commonjs/cli/cifschema -mip ../../../../mol-data -o src/mol-io/reader/cif/schema/bird.ts -p BIRD\r\n    node ./lib/commonjs/cli/cifschema -mip ../../../../mol-data -o src/mol-io/reader/cif/schema/sf.ts -p SF\r\n    node ./lib/commonjs/cli/cifschema -mip ../../../../mol-data -o src/mol-io/reader/cif/schema/cif-core.ts -p CifCore -aa\r\n\r\n**Lipid names**\r\n\r\n    node lib/commonjs/cli/lipid-params -o src/mol-model/structure/model/types/lipids.ts\r\n\r\n**Ion names**\r\n\r\n    node --max-old-space-size=8192 lib/commonjs/cli/chem-comp-dict/create-ions.js src/mol-model/structure/model/types/ions.ts\r\n\r\n**Saccharide names**\r\n\r\n    node --max-old-space-size=8192 lib/commonjs/cli/chem-comp-dict/create-saccharides.js src/mol-model/structure/model/types/saccharides.ts\r\n\r\n### Other scripts\r\n**Create chem comp bond table**\r\n\r\n    node --max-old-space-size=8192 lib/commonjs/cli/chem-comp-dict/create-table.js build/data/ccb.bcif -b\r\n\r\n**Test model server**\r\n\r\n    export NODE_PATH=\"lib\"; node build/src/servers/model/test.js\r\n\r\n**State Transformer Docs**\r\n\r\n    export NODE_PATH=\"lib\"; node build/state-docs\r\n\r\n**Convert any CIF to BinaryCIF (or vice versa)**\r\n\r\n    node lib/commonjs/servers/model/preprocess -i file.cif -ob file.bcif\r\n\r\nTo see all available commands, use ``node lib/commonjs/servers/model/preprocess -h``.\r\n\r\nOr\r\n\r\n    node lib/commonjs/cli/cif2bcif\r\n\r\nE.g.\r\n\r\n    node lib/commonjs/cli/cif2bcif src.cif out.bcif.gz\r\n    node lib/commonjs/cli/cif2bcif src.bcif.gz out.cif\r\n\r\n## Development\r\n\r\n### Installation\r\n\r\nIf node complains about a missing acorn peer dependency, run the following commands\r\n\r\n    npm update acorn --depth 20\r\n    npm dedupe\r\n\r\n### Editor\r\n\r\nTo get syntax highlighting for shader files add the following to Visual Code's settings files and make sure relevant extensions are installed in the editor.\r\n\r\n    \"files.associations\": {\r\n        \"*.glsl.ts\": \"glsl\",\r\n        \"*.frag.ts\": \"glsl\",\r\n        \"*.vert.ts\": \"glsl\"\r\n    },\r\n\r\n## Publish\r\n\r\n### Prerelease\r\n    npm version prerelease # assumes the current version ends with '-dev.X'\r\n    npm publish --tag next\r\n\r\n### Release\r\n    npm version 0.X.0 # provide valid semver string\r\n    npm publish\r\n\r\n## Deploy\r\nTo prepare apps and demos for https://molstar.org deploy, run:\r\n\r\n    npm run test\r\n    npm run deploy:local\r\n\r\nTo commit these changes remotely to the `molstar/molstar.github.io` repo:\r\n\r\n    npm run deploy:remote\r\n\r\n## Contributing\r\nJust open an issue or make a pull request. All contributions are welcome.\r\n\r\n## Funding\r\nFunding sources include but are not limited to:\r\n* [RCSB PDB](https://www.rcsb.org) funding by a grant [DBI-1338415; PI: SK Burley] from the NSF, the NIH, and the US DoE\r\n* [PDBe, EMBL-EBI](https://pdbe.org)\r\n* [CEITEC](https://www.ceitec.eu/)\r\n* [EntosAI](https://www.entos.ai)\r\n","readmeFilename":"README.md"}