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Patiny"},"license":"MIT","homepage":"https://github.com/cheminfo/mass-tools/tree/main/packages/chemical-elements#readme","keywords":[],"repository":{"type":"git","url":"git+https://github.com/cheminfo/mass-tools.git"},"description":"JSON containing information about chemical groups","maintainers":[{"name":"targos","email":"npm@secmail.targos.dev"},{"name":"lpatiny","email":"luc@patiny.com"},{"name":"cheminfo-bot","email":"bot+npm-cheminfo@zakodium.com"},{"name":"stropitek","email":"kostro.d@gmail.com"}],"readme":"# chemical-groups\n\n[![NPM version][npm-image]][npm-url]\n[![npm download][download-image]][download-url]\n\nChemical groups used in organic chemistry, like `Ph`, `Tips` or `Ala`.\n\n## Installation\n\n`$ npm install --save chemical-groups`\n\n## Usage\n\n```js\nimport { groups, groupsObject, groupsToSequence } from 'chemical-groups';\n\ngroups.length;\n// 299\n\ngroupsObject.Ala;\n// {\n//   symbol: 'Ala',\n//   name: 'Alanine diradical',\n//   mf: 'C3H5NO',\n//   kind: 'aa',\n//   oneLetter: 'A',\n//   alternativeOneLetter: 'α',\n//   ocl: { value: 'gNyDBaxmqR[fZjZ@', coordinates: '…' },\n//   mass: 71.07801959624871,\n//   monoisotopicMass: 71.03711378515,\n//   unsaturation: 2,\n//   elements: [{ symbol: 'C', number: 3 }, …],\n// }\n\ngroupsToSequence('HOAlaGlyOH');\n// 'AG'\n```\n\nThe `Group`, `GroupElement`, `GroupOcl` and `Kind` types are exported as well.\n\n## What a group carries\n\n- `symbol` and `name`, like `Ala` and `Alanine diradical`.\n- `mf`, the molecular formula of the group without its R atoms.\n- `mass`, `monoisotopicMass`, `unsaturation` and `elements`, all computed from\n  `mf` by [`mf-parser`](https://github.com/cheminfo/mass-tools).\n- `ocl`, the structure as an\n  [openchemlib](https://github.com/cheminfo/openchemlib-js) idcode with its\n  2D coordinates, R attachment points included.\n- `oneLetter` and `alternativeOneLetter` on the amino acids and the\n  nucleotides, like `A` and `α` for `Ala`.\n- `kind`, the family the group belongs to. See below.\n- `toVerify`, on a group whose structure was generated instead of drawn and\n  still has to be checked by a human.\n\n`R`, `R1`, `R2` and `R3` are the attachment points. They are ordinary\nopenchemlib atoms with their own atomic numbers (154, 142, 143, 144), so they\nappear in the structure but are excluded from `mf`. A monoradical uses `R`, a\ndiradical `R1` on the amine side and `R2` on the carbonyl side, a triradical\nadds `R3` for the side chain.\n\n## The data file\n\n`src/groups.ts` holds the whole list on a single line of compact JSON, so that\nediting one group produces a one-group diff instead of a whole-file one. It is\nlisted in the repository `.prettierignore` and in the eslint `globalIgnores`\nfor that reason. Never edit it by hand, and never reformat it.\n\n### Kinds\n\n`kind` says which family a group belongs to. The vocabulary is closed — the\n`Kind` type and the test suite both hold the list — and a group that is part of\nno biopolymer, such as a protecting group or a substituent, carries no kind.\n50 of the 299 groups carry none.\n\n| Kind       | What it is                                      | Groups |\n| ---------- | ----------------------------------------------- | ------ |\n| `aa`       | Amino acid residue                              | 63     |\n| `DNA`      | Deoxyribonucleoside, no phosphate               | 5      |\n| `DNAp`     | Deoxyribonucleotide monophosphate               | 6      |\n| `DNApp`    | Deoxyribonucleotide diphosphate                 | 5      |\n| `DNAppp`   | Deoxyribonucleotide triphosphate                | 5      |\n| `RNA`      | Ribonucleoside, no phosphate                    | 5      |\n| `RNAp`     | Ribonucleotide monophosphate                    | 7      |\n| `RNApp`    | Ribonucleotide diphosphate                      | 5      |\n| `RNAppp`   | Ribonucleotide triphosphate                     | 5      |\n| `RNApMod`  | Modified ribonucleotide monophosphate, Modomics | 135    |\n| `RNAppMod` | The same as diphosphate: the 5′ caps            | 4      |\n| `RNAEnd`   | A 5′ end that terminates the chain              | 4      |\n\nA group of one of the chain kinds carries the `R1` and `R2` that let it extend\na chain, and an `RNAEnd` carries a single attachment point, so it can only\nclose one. `Furp` is the exception: it is an `RNAp` with a single `R`.\n\n## Editing the groups\n\nThe groups are edited with the\n[chemical-groups-editor](https://github.com/cheminfo/chemical-groups-editor)\nrepository, checked out next to the `mass-tools` one, at\n`../chemical-groups-editor`:\n\n```console\ngit clone https://github.com/cheminfo/chemical-groups-editor.git\ncd chemical-groups-editor\nnpm install\nnpm run dev\n```\n\nThe editor finds this package as a sibling checkout and reads and writes\n`src/groups.ts` directly, keeping the layout of the file untouched. It lists\nthe groups with their structures, offers a structure editor, and reports every\ngroup whose structure and formula disagree. It also removes `toVerify` when you\nmark a group as checked.\n\n## License\n\n[MIT](./LICENSE)\n\n[npm-image]: https://img.shields.io/npm/v/chemical-groups.svg?style=flat-square\n[npm-url]: https://www.npmjs.com/package/chemical-groups\n[download-image]: https://img.shields.io/npm/dm/chemical-groups.svg?style=flat-square\n[download-url]: https://www.npmjs.com/package/chemical-groups\n","readmeFilename":"README.md"}