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Oueslati","email":"ramzi.oueslati@iktos.com"},"license":"MIT","homepage":"https://github.com/iktos/rdkit-provider#readme","keywords":["javascript","typescript","react","rdkit","wasm","cheminformatics","webworker"],"repository":{"type":"git","url":"git+https://github.com/iktos/rdkit-provider.git"},"description":"exports an initialized RDKit instance, with helper functions","maintainers":[{"name":"aelgasser-iktos","email":"open-source@iktos.com"},{"name":"ramzi.oueslati","email":"ramzi.oueslati@iktos.com"},{"name":"fattar","email":"ferhat.attar@iktos.com"}],"readme":"# rdkit-provider\n\nInitialises a web worker with `RDKitModule` instance from [@rdkit/rdkit](https://github.com/rdkit/rdkit-js) and exposes it via a react context\n\n## Setup\n\n#### Assets\n\nThe project using this package needs to provide it with [RDKit package assets](https://github.com/rdkit/rdkit/tree/master/Code/MinimalLib#using-the-rdkit-package-assets)\n\nAfter installing [@rdkit/rdkit](https://github.com/rdkit/rdkit-js) copy to your public folder\n`node_modules/@iktos-oss/rdkit-provider/lib/rdkit-worker*.js`\n`node_modules/@rdkit/rdkit/dist/RDKit_minimal.js`\n`node_modules/@rdkit/rdkit/dist/RDKit_minimal.wasm`\n\n## Usage\n\nWrap your components/App with `RDKitProvider`\n\n```html\nimport { RDKitProvider } from '@iktos/rdkit-provider';\n<RDKitProvider>\n  <Component />\n</RDKitProvider>\n```\n\nyou can also enable caching for molecule, which would enhance performance\n\n```html\nimport { RDKitProvider } from '@iktos/rdkit-provider';\n<RDKitProvider cache={{ enableJsMolCaching: true, maxJsMolsCached: 50 }}>\n  <Component />\n</RDKitProvider>\n```\n\nOptions that can be passed to `RDKitProvider `:\n\n| prop                    | type                                                                                      | functionality                                                                                                                                                                                                                        | required/optional |\n| ----------------------- | ----------------------------------------------------------------------------------------- | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ | ----------------- |\n| `cache`                   | `RDKitProviderCacheOptions = { enableJsMolCaching?: boolean; maxJsMolsCached?: number; }` | enables `JSMol` caching for better performance                                                                                                                                                                                       | optional          |\n| `preferCoordgen`          | `boolean`                                                                                 | will be passed to [@rdkit/rdkitjs prefer_coordgen](https://docs.rdkitjs.com/interfaces/RDKitModule.html#prefer_coordgen.prefer_coordgen-1) to use Schrodinger’s open-source Coordgen library to generate 2D coordinates of molecules | optional          |\n| `removeHs`                | `boolean`                                                                                 | toggles removing hydrogens molecules. Defaults to true. Can be overridden per call                                                                                                                                                                               | optional          |\n| `kekulize`                | `boolean`                                                                                 | toggles kekulization of molecules during instantiation. Defaults to true. Set to false to handle molecules that fail kekulization (e.g. some aromatic SMILES)                                                                        | optional          |\n| `initialWorkerInstance` | `Worker` instance of `rdkit-worker.js`                                                    | pass an rdkit worker instance, if not passed rdkit-provider creates one for you                                                                                                                                                      | optional          |\n| `rdkitPath`             | `string` default to `/RDKit_minimal.js` in `initRDKit.ts`                                 | pass a custom path to rdkit module                                                                                                                                                                                                   | optional          |\n| `rdkitWorkerPublicFolder`       | `string`, default is '', meaning the file is at the root level of the public folder                                | path to the folder containing the rdkit-worker-[version].js relative to the public folder                                                                                                                                                                                                | optional          |\n\nYou can make use of a set of helper functions exposed by the package\n\n```js\nimport { useRDKitUtils, useRDKit } from '@iktos/rdkit-provider';\n\nconst Component = () => {\n  const { worker } = useRDKit();\n  const { isValidSmiles } = useRDKitUtils();\n  const submit = useCallback(\n    async (smiles) => {\n      const { isValid } = await isValidSmiles({ smiles });\n      if (!isValid) return;\n      // ...\n    },\n    [isValidSmiles],\n  );\n\n  if (!worker) return 'loading ...';\n  return <>...</>;\n  //...\n};\n```\n\nExample of usage can be found in [github.com/iktos/molecule-representation](https://github.com/iktos/molecule-representation)\n","readmeFilename":"README.md"}