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@atomistics/caffeine

v1.0.0

Published

Atomic positions and numbers of the caffeine molecule.

Downloads

6

Vulnerabilities

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Links

Git

Maintainers

wwwtyrowwwtyro

Keywords

chemistryatomisticsmoleculecaffeine

Readme

@atomistics/caffeine

Atomic positions and numbers of the caffeine molecule.

Install

npm i --save @atomistics/caffeine

API

const caffeine = require("@atomistics/caffeine");

Returns an object with the atomic positions and numbers of the caffeine molecule.

| Name | Type | Description | | ------------------ | ----------- | -------------------------------------------------------------------------------------- | | caffeine.positions | Nx3 ndarray | An Nx3 ndarray containing the atomic positions of the caffeine molecule. | | caffeine.numbers | int array | A javascript array of length N containing the atomic numbers of the caffeine molecule. |