Skip to content

Navigation Menu

Explore
By company size
By use case
By industry
View all solutions
Topics
- AI
- DevOps
- Security
- Software Development
- View all
Explore
- GitHub Sponsors
  Fund open source developers
- The ReadME Project
  GitHub community articles
Repositories
- Enterprise platform
  AI-powered developer platform
Available add-ons
Pricing

Search code, repositories, users, issues, pull requests...

Search

Clear

Search syntax tips

Provide feedback

We read every piece of feedback, and take your input very seriously.

Include my email address so I can be contacted

Saved searches

Use saved searches to filter your results more quickly

Name

Query

To see all available qualifiers, see our documentation.

You signed in with another tab or window. Reload to refresh your session. You signed out in another tab or window. Reload to refresh your session. You switched accounts on another tab or window. Reload to refresh your session.

Dismiss alert

ur-whitelab / exmol Public

Notifications You must be signed in to change notification settings
Fork 42
Star 292

Code
Issues 11
Pull requests 2
Actions
Projects
Security
Insights

Additional navigation options

Code
Issues
Pull requests
Actions
Projects
Security
Insights

Releases
v3.0.1

v3.0.1

Compare

Choose a tag to compare

Loading

whitead released this 03 Feb 14:01

· 9 commits to main since this release

b2bbcc9

Removed ~ any bonds from SMILES strings coming from synspace

Assets 2

Loading

All reactions

Footer

© 2025 GitHub, Inc.

Footer navigation

Terms
Privacy
Security
Status
Docs
Contact

You can’t perform that action at this time.