René's URL Explorer Experiment


Title: GitHub - MolecularAI/DockStream: DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

Open Graph Title: GitHub - MolecularAI/DockStream: DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

X Title: GitHub - MolecularAI/DockStream: DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

Description: DockStream: A Docking Wrapper to Enhance De Novo Molecular Design - MolecularAI/DockStream

Open Graph Description: DockStream: A Docking Wrapper to Enhance De Novo Molecular Design - MolecularAI/DockStream

X Description: DockStream: A Docking Wrapper to Enhance De Novo Molecular Design - MolecularAI/DockStream

Mail addresses
christian.margreitter@astrazeneca.com
jeff.guo@astrazeneca.com
alexey.voronov1@astrazeneca.com

Opengraph URL: https://github.com/MolecularAI/DockStream

X: @github

direct link

Domain: patch-diff.githubusercontent.com

route-pattern/:user_id/:repository
route-controllerfiles
route-actiondisambiguate
fetch-noncev2:c16d6ff3-e106-b36e-afb7-bd61e991655d
current-catalog-service-hashf3abb0cc802f3d7b95fc8762b94bdcb13bf39634c40c357301c4aa1d67a256fb
request-idC418:446A8:229550:2CB7AE:698E7BCE
html-safe-nonce9b19d86bbcb3b8d3d53869b6fd9906dc2157ff6047b71da4500c0e3f74b7f5f1
visitor-payloadeyJyZWZlcnJlciI6IiIsInJlcXVlc3RfaWQiOiJDNDE4OjQ0NkE4OjIyOTU1MDoyQ0I3QUU6Njk4RTdCQ0UiLCJ2aXNpdG9yX2lkIjoiODI0NDA3NzkyNDE0OTI2MzMxMCIsInJlZ2lvbl9lZGdlIjoiaWFkIiwicmVnaW9uX3JlbmRlciI6ImlhZCJ9
visitor-hmac0d79c4edcad637b745ef38df60820de1b7243c0b26a80e192a0b660350dc2533
hovercard-subject-tagrepository:391943867
github-keyboard-shortcutsrepository,copilot
google-site-verificationApib7-x98H0j5cPqHWwSMm6dNU4GmODRoqxLiDzdx9I
octolytics-urlhttps://collector.github.com/github/collect
analytics-location//
fb:app_id1401488693436528
apple-itunes-appapp-id=1477376905, app-argument=https://github.com/MolecularAI/DockStream
twitter:imagehttps://opengraph.githubassets.com/96d0af3e6ef47c4f9c351ec69e6ba34269ca0d922ac68cc2c77c8bc4edd5397c/MolecularAI/DockStream
twitter:cardsummary_large_image
og:imagehttps://opengraph.githubassets.com/96d0af3e6ef47c4f9c351ec69e6ba34269ca0d922ac68cc2c77c8bc4edd5397c/MolecularAI/DockStream
og:image:altDockStream: A Docking Wrapper to Enhance De Novo Molecular Design - MolecularAI/DockStream
og:image:width1200
og:image:height600
og:site_nameGitHub
og:typeobject
hostnamegithub.com
expected-hostnamegithub.com
Nonecb2828a801ee6b7be618f3ac76fbf55def35bbc30f053a9c41bf90210b8b72ba
turbo-cache-controlno-preview
go-importgithub.com/MolecularAI/DockStream git https://github.com/MolecularAI/DockStream.git
octolytics-dimension-user_id62212926
octolytics-dimension-user_loginMolecularAI
octolytics-dimension-repository_id391943867
octolytics-dimension-repository_nwoMolecularAI/DockStream
octolytics-dimension-repository_publictrue
octolytics-dimension-repository_is_forkfalse
octolytics-dimension-repository_network_root_id391943867
octolytics-dimension-repository_network_root_nwoMolecularAI/DockStream
turbo-body-classeslogged-out env-production page-responsive
disable-turbofalse
browser-stats-urlhttps://api.github.com/_private/browser/stats
browser-errors-urlhttps://api.github.com/_private/browser/errors
releasef7a12861f7011eecb14bcc4388a767d829a52dfc
ui-targetfull
theme-color#1e2327
color-schemelight dark

Links:

Skip to contenthttps://patch-diff.githubusercontent.com/MolecularAI/DockStream#start-of-content
https://patch-diff.githubusercontent.com/
Sign in https://patch-diff.githubusercontent.com/login?return_to=https%3A%2F%2Fgithub.com%2FMolecularAI%2FDockStream
GitHub CopilotWrite better code with AIhttps://github.com/features/copilot
GitHub SparkBuild and deploy intelligent appshttps://github.com/features/spark
GitHub ModelsManage and compare promptshttps://github.com/features/models
MCP RegistryNewIntegrate external toolshttps://github.com/mcp
ActionsAutomate any workflowhttps://github.com/features/actions
CodespacesInstant dev environmentshttps://github.com/features/codespaces
IssuesPlan and track workhttps://github.com/features/issues
Code ReviewManage code changeshttps://github.com/features/code-review
GitHub Advanced SecurityFind and fix vulnerabilitieshttps://github.com/security/advanced-security
Code securitySecure your code as you buildhttps://github.com/security/advanced-security/code-security
Secret protectionStop leaks before they starthttps://github.com/security/advanced-security/secret-protection
Why GitHubhttps://github.com/why-github
Documentationhttps://docs.github.com
Bloghttps://github.blog
Changeloghttps://github.blog/changelog
Marketplacehttps://github.com/marketplace
View all featureshttps://github.com/features
Enterpriseshttps://github.com/enterprise
Small and medium teamshttps://github.com/team
Startupshttps://github.com/enterprise/startups
Nonprofitshttps://github.com/solutions/industry/nonprofits
App Modernizationhttps://github.com/solutions/use-case/app-modernization
DevSecOpshttps://github.com/solutions/use-case/devsecops
DevOpshttps://github.com/solutions/use-case/devops
CI/CDhttps://github.com/solutions/use-case/ci-cd
View all use caseshttps://github.com/solutions/use-case
Healthcarehttps://github.com/solutions/industry/healthcare
Financial serviceshttps://github.com/solutions/industry/financial-services
Manufacturinghttps://github.com/solutions/industry/manufacturing
Governmenthttps://github.com/solutions/industry/government
View all industrieshttps://github.com/solutions/industry
View all solutionshttps://github.com/solutions
AIhttps://github.com/resources/articles?topic=ai
Software Developmenthttps://github.com/resources/articles?topic=software-development
DevOpshttps://github.com/resources/articles?topic=devops
Securityhttps://github.com/resources/articles?topic=security
View all topicshttps://github.com/resources/articles
Customer storieshttps://github.com/customer-stories
Events & webinarshttps://github.com/resources/events
Ebooks & reportshttps://github.com/resources/whitepapers
Business insightshttps://github.com/solutions/executive-insights
GitHub Skillshttps://skills.github.com
Documentationhttps://docs.github.com
Customer supporthttps://support.github.com
Community forumhttps://github.com/orgs/community/discussions
Trust centerhttps://github.com/trust-center
Partnershttps://github.com/partners
GitHub SponsorsFund open source developershttps://github.com/sponsors
Security Labhttps://securitylab.github.com
Maintainer Communityhttps://maintainers.github.com
Acceleratorhttps://github.com/accelerator
Archive Programhttps://archiveprogram.github.com
Topicshttps://github.com/topics
Trendinghttps://github.com/trending
Collectionshttps://github.com/collections
Enterprise platformAI-powered developer platformhttps://github.com/enterprise
GitHub Advanced SecurityEnterprise-grade security featureshttps://github.com/security/advanced-security
Copilot for BusinessEnterprise-grade AI featureshttps://github.com/features/copilot/copilot-business
Premium SupportEnterprise-grade 24/7 supporthttps://github.com/premium-support
Pricinghttps://github.com/pricing
Search syntax tipshttps://docs.github.com/search-github/github-code-search/understanding-github-code-search-syntax
documentationhttps://docs.github.com/search-github/github-code-search/understanding-github-code-search-syntax
Sign in https://patch-diff.githubusercontent.com/login?return_to=https%3A%2F%2Fgithub.com%2FMolecularAI%2FDockStream
Sign up https://patch-diff.githubusercontent.com/signup?ref_cta=Sign+up&ref_loc=header+logged+out&ref_page=%2F%3Cuser-name%3E%2F%3Crepo-name%3E&source=header-repo&source_repo=MolecularAI%2FDockStream
Reloadhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream
Reloadhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream
Reloadhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream
MolecularAI https://patch-diff.githubusercontent.com/MolecularAI
DockStreamhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream
Notifications https://patch-diff.githubusercontent.com/login?return_to=%2FMolecularAI%2FDockStream
Fork 35 https://patch-diff.githubusercontent.com/login?return_to=%2FMolecularAI%2FDockStream
Star 129 https://patch-diff.githubusercontent.com/login?return_to=%2FMolecularAI%2FDockStream
Apache-2.0 license https://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/LICENSE
129 stars https://patch-diff.githubusercontent.com/MolecularAI/DockStream/stargazers
35 forks https://patch-diff.githubusercontent.com/MolecularAI/DockStream/forks
Branches https://patch-diff.githubusercontent.com/MolecularAI/DockStream/branches
Tags https://patch-diff.githubusercontent.com/MolecularAI/DockStream/tags
Activity https://patch-diff.githubusercontent.com/MolecularAI/DockStream/activity
Star https://patch-diff.githubusercontent.com/login?return_to=%2FMolecularAI%2FDockStream
Notifications https://patch-diff.githubusercontent.com/login?return_to=%2FMolecularAI%2FDockStream
Code https://patch-diff.githubusercontent.com/MolecularAI/DockStream
Pull requests 0 https://patch-diff.githubusercontent.com/MolecularAI/DockStream/pulls
Actions https://patch-diff.githubusercontent.com/MolecularAI/DockStream/actions
Projects 0 https://patch-diff.githubusercontent.com/MolecularAI/DockStream/projects
Security 0 https://patch-diff.githubusercontent.com/MolecularAI/DockStream/security
Insights https://patch-diff.githubusercontent.com/MolecularAI/DockStream/pulse
Code https://patch-diff.githubusercontent.com/MolecularAI/DockStream
Pull requests https://patch-diff.githubusercontent.com/MolecularAI/DockStream/pulls
Actions https://patch-diff.githubusercontent.com/MolecularAI/DockStream/actions
Projects https://patch-diff.githubusercontent.com/MolecularAI/DockStream/projects
Security https://patch-diff.githubusercontent.com/MolecularAI/DockStream/security
Insights https://patch-diff.githubusercontent.com/MolecularAI/DockStream/pulse
Brancheshttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/branches
Tagshttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/tags
https://patch-diff.githubusercontent.com/MolecularAI/DockStream/branches
https://patch-diff.githubusercontent.com/MolecularAI/DockStream/tags
10 Commitshttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/commits/master/
https://patch-diff.githubusercontent.com/MolecularAI/DockStream/commits/master/
dockstreamhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/tree/master/dockstream
dockstreamhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/tree/master/dockstream
exampleshttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/tree/master/examples
exampleshttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/tree/master/examples
testshttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/tree/master/tests
testshttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/tree/master/tests
.gitignorehttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/.gitignore
.gitignorehttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/.gitignore
ChangeLog.mdhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/ChangeLog.md
ChangeLog.mdhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/ChangeLog.md
DockStream.jpghttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/DockStream.jpg
DockStream.jpghttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/DockStream.jpg
LICENSEhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/LICENSE
LICENSEhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/LICENSE
README.mdhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/README.md
README.mdhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/README.md
__init__.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/__init__.py
__init__.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/__init__.py
analysis.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/analysis.py
analysis.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/analysis.py
benchmarking.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/benchmarking.py
benchmarking.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/benchmarking.py
docker.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/docker.py
docker.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/docker.py
environment.ymlhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/environment.yml
environment.ymlhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/environment.yml
environment_full.ymlhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/environment_full.yml
environment_full.ymlhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/environment_full.yml
generate_json_schema.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/generate_json_schema.py
generate_json_schema.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/generate_json_schema.py
install_GOLD.txthttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/install_GOLD.txt
install_GOLD.txthttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/install_GOLD.txt
sample_user_input.jsonhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/sample_user_input.json
sample_user_input.jsonhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/sample_user_input.json
sdf2smiles.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/sdf2smiles.py
sdf2smiles.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/sdf2smiles.py
setup.cfghttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/setup.cfg
setup.cfghttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/setup.cfg
setup.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/setup.py
setup.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/setup.py
smiles_clean_up.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/smiles_clean_up.py
smiles_clean_up.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/smiles_clean_up.py
target_preparator.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/target_preparator.py
target_preparator.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/target_preparator.py
unit_tests.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/unit_tests.py
unit_tests.pyhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/unit_tests.py
READMEhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream
Apache-2.0 licensehttps://patch-diff.githubusercontent.com/MolecularAI/DockStream
https://patch-diff.githubusercontent.com/MolecularAI/DockStream#dockstream
https://patch-diff.githubusercontent.com/MolecularAI/DockStream/blob/master/DockStream.jpg
https://patch-diff.githubusercontent.com/MolecularAI/DockStream#description
REINVENThttps://github.com/MolecularAI/Reinvent
https://patch-diff.githubusercontent.com/MolecularAI/DockStream#supported-backends
https://patch-diff.githubusercontent.com/MolecularAI/DockStream#ligand-embedders
RDKithttps://www.rdkit.org/docs/GettingStartedInPython.html#working-with-3d-molecules
Corinahttps://www.mn-am.com/products/corina
OpenEye's OMEGAhttps://www.eyesopen.com/omega
Schrodinger's LigPrephttps://www.schrodinger.com/products/ligprep
TautEnumhttps://github.com/OpenEye-Contrib/TautEnum/blob/master/README
https://patch-diff.githubusercontent.com/MolecularAI/DockStream#docking-backends
AutoDock Vinahttp://vina.scripps.edu/index.html
rDockhttp://rdock.sourceforge.net
OpenEye's Hybridhttps://www.eyesopen.com/oedocking-tk
Schrodinger's Glidehttps://www.schrodinger.com/glide
CCDC's GOLDhttps://www.ccdc.cam.ac.uk/solutions/csd-discovery/components/gold
https://patch-diff.githubusercontent.com/MolecularAI/DockStream#tutorials-and-usage
DockStreamCommunityhttps://github.com/MolecularAI/DockStreamCommunity
exampleshttps://github.com/MolecularAI/DockStreamCommunity/examples
https://patch-diff.githubusercontent.com/MolecularAI/DockStream#using-dockstream-in-reinvent
tutorial notebookhttps://github.com/MolecularAI/ReinventCommunity/blob/master/notebooks/Reinforcement_Learning_Demo_DockStream.ipynb
https://patch-diff.githubusercontent.com/MolecularAI/DockStream#requirements
REINVENT READMEhttps://github.com/MolecularAI/Reinvent
https://patch-diff.githubusercontent.com/MolecularAI/DockStream#enable-use-of-openeye-software-from-reinvent-readme
https://patch-diff.githubusercontent.com/MolecularAI/DockStream#unit-tests
https://patch-diff.githubusercontent.com/MolecularAI/DockStream#contributors
reinforcement-learning https://patch-diff.githubusercontent.com/topics/reinforcement-learning
jupyter-notebook https://patch-diff.githubusercontent.com/topics/jupyter-notebook
chemoinformatics https://patch-diff.githubusercontent.com/topics/chemoinformatics
molecular-docking https://patch-diff.githubusercontent.com/topics/molecular-docking
denovo-design https://patch-diff.githubusercontent.com/topics/denovo-design
astrazeneca https://patch-diff.githubusercontent.com/topics/astrazeneca
Readme https://patch-diff.githubusercontent.com/MolecularAI/DockStream#readme-ov-file
Apache-2.0 license https://patch-diff.githubusercontent.com/MolecularAI/DockStream#Apache-2.0-1-ov-file
Please reload this pagehttps://patch-diff.githubusercontent.com/MolecularAI/DockStream
Activityhttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/activity
Custom propertieshttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/custom-properties
129 starshttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/stargazers
7 watchinghttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/watchers
35 forkshttps://patch-diff.githubusercontent.com/MolecularAI/DockStream/forks
Report repository https://patch-diff.githubusercontent.com/contact/report-content?content_url=https%3A%2F%2Fgithub.com%2FMolecularAI%2FDockStream&report=MolecularAI+%28user%29
Releases 1https://patch-diff.githubusercontent.com/MolecularAI/DockStream/releases
DockStream v1.0.0 Latest Aug 2, 2021 https://patch-diff.githubusercontent.com/MolecularAI/DockStream/releases/tag/v1.0.0
Packages 0https://patch-diff.githubusercontent.com/orgs/MolecularAI/packages?repo_name=DockStream
Please reload this pagehttps://patch-diff.githubusercontent.com/MolecularAI/DockStream
Contributors 3https://patch-diff.githubusercontent.com/MolecularAI/DockStream/graphs/contributors
Please reload this pagehttps://patch-diff.githubusercontent.com/MolecularAI/DockStream
Python 100.0% https://patch-diff.githubusercontent.com/MolecularAI/DockStream/search?l=python
https://github.com
Termshttps://docs.github.com/site-policy/github-terms/github-terms-of-service
Privacyhttps://docs.github.com/site-policy/privacy-policies/github-privacy-statement
Securityhttps://github.com/security
Statushttps://www.githubstatus.com/
Communityhttps://github.community/
Docshttps://docs.github.com/
Contacthttps://support.github.com?tags=dotcom-footer

Viewport: width=device-width


URLs of crawlers that visited me.