openchemlib 8.0.0 → 8.1.0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/README.md +20 -5
- package/core.d.ts +8 -5
- package/dist/openchemlib-core.js +142 -142
- package/dist/openchemlib-full.js +156 -156
- package/dist/openchemlib-full.pretty.js +7674 -6198
- package/dist/openchemlib-minimal.js +110 -110
- package/package.json +5 -4
- package/types.d.ts +17 -0
package/README.md
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@@ -1,12 +1,24 @@
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# OpenChemLib JS
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[![NPM version][npm-image]][npm-url]
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[![build status][ci-image]][ci-url]
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[![npm download][download-image]][download-url]
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[](https://www.zenodo.org/badge/latestdoi/23346814)
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JavaScript port of the [OpenChemLib](https://github.com/actelion/openchemlib) Java library.
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<h3 align="center">
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<a href="https://www.zakodium.com">
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<img src="https://www.zakodium.com/brand/zakodium-logo-white.svg" width="50" alt="Zakodium logo" />
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</a>
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<p>
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Maintained by <a href="https://www.zakodium.com">Zakodium</a>
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</p>
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[![NPM version][npm-image]][npm-url]
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[![build status][ci-image]][ci-url]
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[![npm download][download-image]][download-url]
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[](https://www.zenodo.org/badge/latestdoi/23346814)
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</h3>
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## Installation
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```console
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@@ -48,7 +60,10 @@ It contains a structure viewer and a structure editor for browser applications.
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- [DrugScoreCalculator](https://cheminfo.github.io/openchemlib-js/modules/DrugScoreCalculator.html)
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- [ForceFieldMMFF94](https://cheminfo.github.io/openchemlib-js/classes/ForceFieldMMFF94.html)
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- [MoleculeProperties](https://cheminfo.github.io/openchemlib-js/classes/MoleculeProperties.html)
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- [ReactionEncoder](https://cheminfo.github.io/openchemlib-js/classes/ReactionEncoder.html)
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- [Reactor](https://cheminfo.github.io/openchemlib-js/classes/Reactor.html)
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- [ToxicityPredictor](https://cheminfo.github.io/openchemlib-js/classes/ToxicityPredictor.html)
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- [Transformer](https://cheminfo.github.io/openchemlib-js/classes/Transformer.html)
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### Modules present only in full build
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package/core.d.ts
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export * from './minimal';
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export {
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CanonizerUtil,
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MoleculeProperties,
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ConformerGenerator,
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DruglikenessPredictor,
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DrugScoreCalculator,
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ToxicityPredictor,
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IInitializeConformersOptions,
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ConformerGenerator,
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ForceFieldMMFF94,
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IInitializeConformersOptions,
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IParameterizedString,
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MoleculeProperties,
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ReactionEncoder,
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Reactor,
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Transformer,
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ToxicityPredictor,
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} from './types';
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