openchemlib-utils
Advanced tools
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.
$ npm i openchemlib-utils
import OCL from 'openchemlib'; // version should be greater than 7.4
import { getPathsInfo, initOCL } from 'openchemlib-utils';
initOCL(OCL);
const molecule = OCL.Molecule.fromSmiles('CCCCC');
const paths = getPathsInfo(molecule, {
fromLabel: 'H',
toLabel: 'H',
minLength: 1,
maxLength: 4,
});
console.log(paths);
We will add more examples in /examples.
FAQs
Various utilities that extends openchemlib-js like HOSE codes or diastereotopic IDs
We found that openchemlib-utils demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 0 open source maintainers collaborating on the project.
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