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Open Source Science

https://github.com/cheminfo/openchemlib-utils

https://github.com/cheminfo/openchemlib-utils

Science Score: 36.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ○
    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ○
    DOI references
  • ○
    Academic publication links
  • ✓
    Committers with academic emails
    1 of 7 committers (14.3%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (5.4%) to scientific vocabulary

Keywords from Contributors

chemistry nmr nmr-spectroscopy bruker jcamp jcamp-dx jeol nmr-parser chromatography gcms
Last synced: 10 months ago · JSON representation

Repository

Basic Info
Statistics
  • Stars: 0
  • Watchers: 6
  • Forks: 2
  • Open Issues: 4
  • Releases: 104
Created over 6 years ago · Last pushed 11 months ago
Metadata Files
Readme Changelog License

README.md

openchemlib-utils

NPM version build status npm download

.

Installation

$ npm i openchemlib-utils

Usage

```js 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.

API Documentation

License

MIT

Owner

  • Name: Cheminfo
  • Login: cheminfo
  • Kind: organization

GitHub Events

Total
  • Create event: 53
  • Issues event: 2
  • Release event: 15
  • Delete event: 34
  • Issue comment event: 50
  • Push event: 70
  • Pull request event: 69
Last Year
  • Create event: 53
  • Issues event: 2
  • Release event: 15
  • Delete event: 34
  • Issue comment event: 50
  • Push event: 70
  • Pull request event: 69

Committers

Last synced: about 1 year ago

All Time
  • Total Commits: 426
  • Total Committers: 7
  • Avg Commits per committer: 60.857
  • Development Distribution Score (DDS): 0.397
Past Year
  • Commits: 66
  • Committers: 3
  • Avg Commits per committer: 22.0
  • Development Distribution Score (DDS): 0.591
Top Committers
Name Email Commits
Luc Patiny l****c@p****m 257
cheminfo-bot 1****t 102
Michaël Zasso t****s@p****m 33
RicardoSilvestr r****r@h****h 26
Jose Alejandro Bolanos Arroyave j****s@c****o 6
Andres Castillo a****o@g****m 1
Santiago Miranda s****r@p****m 1
Committer Domains (Top 20 + Academic)
correounivalle.edu.co: 1 hes-so.ch: 1 patiny.com: 1

Issues and Pull Requests

Last synced: 10 months ago

All Time
  • Total issues: 17
  • Total pull requests: 180
  • Average time to close issues: 5 months
  • Average time to close pull requests: 2 days
  • Total issue authors: 3
  • Total pull request authors: 7
  • Average comments per issue: 0.65
  • Average comments per pull request: 1.17
  • Merged pull requests: 164
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 4
  • Pull requests: 71
  • Average time to close issues: 5 minutes
  • Average time to close pull requests: about 2 hours
  • Issue authors: 1
  • Pull request authors: 3
  • Average comments per issue: 0.25
  • Average comments per pull request: 1.07
  • Merged pull requests: 63
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • lpatiny (13)
  • jobo322 (2)
  • RicardoSilvestr (1)
Pull Request Authors
  • cheminfo-bot (133)
  • lpatiny (32)
  • targos (19)
  • jobo322 (8)
  • RicardoSilvestr (5)
  • andcastillo (1)
  • santimirandarp (1)
Top Labels
Issue Labels
Pull Request Labels
autorelease: tagged (93) autorelease: pending (39)

Packages

  • Total packages: 1
  • Total downloads:
    • npm 4,561 last-month
  • Total dependent packages: 11
  • Total dependent repositories: 22
  • Total versions: 111
  • Total maintainers: 4
npmjs.org: openchemlib-utils

Various utilities that extends openchemlib-js like HOSE codes or diastereotopic IDs

  • Versions: 111
  • Dependent Packages: 11
  • Dependent Repositories: 22
  • Downloads: 4,561 Last month
Rankings
Dependent packages count: 1.9%
Downloads: 2.1%
Dependent repos count: 2.6%
Average: 6.6%
Forks count: 9.8%
Stargazers count: 16.7%
Maintainers (4)
cheminfo-bot targos lpatiny stropitek
Last synced: 11 months ago

Dependencies

package.json npm
  • @babel/plugin-transform-modules-commonjs ^7.17.9 development
  • @types/jest ^27.4.1 development
  • cheminfo-build ^1.1.11 development
  • eslint ^8.13.0 development
  • eslint-config-cheminfo ^7.3.0 development
  • eslint-plugin-import ^2.26.0 development
  • esm ^3.2.25 development
  • jest ^27.5.1 development
  • jest-matcher-deep-close-to ^3.0.2 development
  • openchemlib 7.4.0 development
  • prettier ^2.6.2 development
  • rollup ^2.70.2 development
  • atom-sorter ^1.1.10
  • ensure-string ^1.2.0
  • ml-floyd-warshall ^1.0.4
  • ml-matrix ^6.9.0
  • papaparse ^5.3.2
  • sdf-parser ^5.0.1