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openchemlib

JavaScript port of OpenChemLib

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

Science Score: 54.0%

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

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ○
    DOI references
  • ✓
    Academic publication links
    Links to: zenodo.org
  • ○
    Committers with academic emails
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (10.4%) to scientific vocabulary

Keywords from Contributors

mesh interpretability sequences projection interactive optim hacking network-simulation
Last synced: 6 months ago · JSON representation ·

Repository

JavaScript port of OpenChemLib

Basic Info
Statistics
  • Stars: 81
  • Watchers: 13
  • Forks: 26
  • Open Issues: 29
  • Releases: 139
Created over 11 years ago · Last pushed 7 months ago
Metadata Files
Readme Changelog License Citation

README.md

Zakodium logo

Maintained by Zakodium

OpenChemLib JS

NPM version npm download license DOI

JavaScript port of the OpenChemLib Java library.

Installation

console npm install openchemlib

Documentation

Development

To build this project, you need:

Install dependencies

console npm ci

Configure directories

Copy config.default.json to config.json and put the path to the GWT classes on your computer.
If you want to use a custom JDK installation, set the "jdk" key to be the path to your JDK directory.

npm scripts

To run one of the scripts, use npm run <scriptName>.
To pass additional options, use npm run <scriptName> -- --option.

build-java

Compile and export the Java API.

copy-openchemlib

Copy the required java files from the openchemlib project.

License

BSD-3-Clause

Owner

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

Citation (CITATION.cff) 

cff-version: 1.2.0
title: 'openchemlib-js: library to manipulate chemical structures and reactions in JavaScript'
abstract: 'JavaScript library that allows to manipulate chemical structures, reactions and predict various properties. It also allows to make substructure search.'
repository-artifact: http://cheminfo.github.io/openchemlib-js/
repository-code: https://github.com/cheminfo/openchemlib-js
authors:
  - family-names: 'Zasso'
    given-names: 'Michaël'
    affiliation: 'Zakodium Sàrl, Switzerland'
    orcid: 'https://orcid.org/0000-0001-5295-2159'
  - family-names: 'Patiny'
    given-names: 'Luc'
    affiliation: 'Zakodium Sàrl, Switzerland'
    orcid: 'https://orcid.org/0000-0002-4943-2643'
  - family-names: 'Sander'
    given-names: 'Thomas'
    orcid: 'https://orcid.org/0000-0003-4019-1959'
  - family-names: 'Rufener'
    given-names: 'Christian'
license: MIT
keywords:
  - openchemlib
  - Chemical structure manipulation
  - Chemical structure editor
doi: 10.5281/zenodo.5139988

GitHub Events

Total
  • Create event: 60
  • Release event: 16
  • Issues event: 38
  • Watch event: 9
  • Delete event: 44
  • Issue comment event: 113
  • Push event: 112
  • Pull request event: 84
  • Pull request review event: 14
  • Pull request review comment event: 12
  • Fork event: 4
Last Year
  • Create event: 60
  • Release event: 16
  • Issues event: 38
  • Watch event: 9
  • Delete event: 44
  • Issue comment event: 113
  • Push event: 112
  • Pull request event: 84
  • Pull request review event: 14
  • Pull request review comment event: 12
  • Fork event: 4

Committers

Last synced: 10 months ago

All Time
  • Total Commits: 707
  • Total Committers: 15
  • Avg Commits per committer: 47.133
  • Development Distribution Score (DDS): 0.379
Past Year
  • Commits: 79
  • Committers: 7
  • Avg Commits per committer: 11.286
  • Development Distribution Score (DDS): 0.392
Top Committers
Name Email Commits
Michaël Zasso t****s@p****m 439
cheminfo bot a****n@c****g 106
Luc Patiny l****c@p****m 71
Christian Rufener c****r@a****m 60
greenkeeperio-bot s****t@g****o 5
rufenerc c****r@g****m 5
andres castillo a****o@g****m 4
dependabot[bot] 4****] 4
Daniel Kostro k****d@g****m 3
tpoisseau 2****u 3
ManuelSe 6****e 2
Christian Rufener r****c@C****l 2
Robert Fidler r****4@g****m 1
artaius a****s 1
Christian c****n@t****m 1
Committer Domains (Top 20 + Academic)
tribmw-d03001.europe.actelion.com: 1 greenkeeper.io: 1 actelion.com: 1 patiny.com: 1 cheminfo.org: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 97
  • Total pull requests: 169
  • Average time to close issues: about 2 months
  • Average time to close pull requests: 13 days
  • Total issue authors: 30
  • Total pull request authors: 10
  • Average comments per issue: 1.79
  • Average comments per pull request: 1.08
  • Merged pull requests: 143
  • Bot issues: 0
  • Bot pull requests: 14
Past Year
  • Issues: 25
  • Pull requests: 86
  • Average time to close issues: 17 days
  • Average time to close pull requests: 1 day
  • Issue authors: 8
  • Pull request authors: 7
  • Average comments per issue: 1.24
  • Average comments per pull request: 1.49
  • Merged pull requests: 72
  • Bot issues: 0
  • Bot pull requests: 2
View more stats
Top Authors
Issue Authors
  • targos (31)
  • lpatiny (25)
  • kuige (5)
  • tpoisseau (3)
  • ManuelSe (3)
  • bylethviva (3)
  • BobHanson (2)
  • NRayya (2)
  • ivannnnnnnnnn (2)
  • worldresize (1)
  • tdudgeon (1)
  • ifyoungnet (1)
  • akoleti (1)
  • shiyu-wangbyte (1)
  • aa-schoepfer (1)
Pull Request Authors
  • targos (81)
  • cheminfo-bot (65)
  • lpatiny (24)
  • dependabot[bot] (18)
  • tpoisseau (7)
  • ManuelSe (3)
  • artaius (2)
  • akadapa (2)
  • vuyyurusri (2)
  • robertf224 (1)
Top Labels
Issue Labels
bug (3) enhancement (2)
Pull Request Labels
autorelease: tagged (36) autorelease: pending (29) dependencies (18)

Packages

  • Total packages: 2
  • Total downloads:
    • npm 13,873 last-month
  • Total dependent packages: 33
    (may contain duplicates)
  • Total dependent repositories: 52
    (may contain duplicates)
  • Total versions: 253
  • Total maintainers: 4
npmjs.org: openchemlib

Manipulate molecules

  • Versions: 114
  • Dependent Packages: 33
  • Dependent Repositories: 52
  • Downloads: 13,873 Last month
Rankings
Dependent packages count: 0.8%
Downloads: 1.8%
Dependent repos count: 1.8%
Average: 3.1%
Forks count: 5.4%
Stargazers count: 5.6%
Maintainers (4)
cheminfo-bot targos lpatiny stropitek
Last synced: 7 months ago
bower.io: openchemlib
  • License: bsd-3-clause
  • Latest release: v9.6.0
    published 8 months ago
  • Versions: 139
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Dependent packages count: 5.1%
Stargazers count: 11.7%
Forks count: 12.3%
Average: 16.7%
Dependent repos count: 37.5%
Last synced: 7 months ago

Dependencies

package-lock.json npm
  • 424 dependencies
package.json npm
  • benchmark ^2.1.4 development
  • eslint ^8.22.0 development
  • eslint-config-cheminfo ^8.0.2 development
  • fs-extra ^10.1.0 development
  • gwt-api-exporter ^2.0.0 development
  • jest ^28.1.3 development
  • prettier ^2.7.1 development
  • rimraf ^3.0.2 development
  • yargs ^17.5.1 development
.github/workflows/lactame.yml actions
  • actions/checkout v3 composite
  • actions/setup-java v3 composite
  • actions/setup-node v3 composite
  • zakodium/lactame-action v1 composite
.github/workflows/nodejs.yml actions
  • actions/checkout v3 composite
  • actions/setup-java v3 composite
  • actions/setup-node v3 composite
  • actions/upload-artifact v3 composite
.github/workflows/release.yml actions
  • actions/checkout v3 composite
  • actions/setup-java v3 composite
  • actions/setup-node v3 composite
  • google-github-actions/release-please-action v3 composite
.github/workflows/typedoc.yml actions
  • JamesIves/github-pages-deploy-action releases/v4 composite
  • actions/checkout v3 composite
  • zakodium/typedoc-action v2 composite