Skip to content
Navigation Menu
Sign in
Appearance settings
Platform
AI CODE CREATION
GitHub Copilot
Write better code with AI
GitHub Copilot app
Direct agents from issue to merge
MCP Registry
Integrate external tools
DEVELOPER WORKFLOWS
Actions
Automate any workflow
Codespaces
Instant dev environments
Issues
Plan and track work
Code Review
Manage code changes
Code Quality
Enforce quality at merge
APPLICATION SECURITY
GitHub Advanced Security
Find and fix vulnerabilities
Code security
Secure your code as you build
Secret protection
Stop leaks before they start
EXPLORE
Why GitHub
Documentation
Blog
Changelog
Marketplace
View all features
Solutions
BY COMPANY SIZE
Enterprises
Small and medium teams
Startups
Nonprofits
BY USE CASE
App Modernization
DevSecOps
DevOps
CI/CD
View all use cases
BY INDUSTRY
Healthcare
Financial services
Manufacturing
Government
View all industries
View all solutions
Resources
EXPLORE BY TOPIC
AI
Software Development
DevOps
Security
View all topics
EXPLORE BY TYPE
Customer stories
Events & webinars
Ebooks & reports
Business insights
GitHub Skills
SUPPORT & SERVICES
Documentation
Customer support
Community forum
Trust center
Partners
View all resources
Open Source
COMMUNITY
GitHub Sponsors
Fund open source developers
PROGRAMS
Security Lab
Maintainer Community
GitHub Stars
Archive Program
REPOSITORIES
Topics
Trending
Collections
Enterprise
ENTERPRISE SOLUTIONS
Enterprise platform
AI-powered developer platform
AVAILABLE ADD-ONS
GitHub Advanced Security
Enterprise-grade security features
Copilot for Business
Enterprise-grade AI features
Premium Support
Enterprise-grade 24/7 support
Pricing
Search
/
Sign in
Sign up
Appearance settings
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
{{ message }}
delalamo
/
GraphRelax
Public
Notifications
You must be signed in to change notification settings
Fork
6
Star
30
Code
Issues
4
Pull requests
2
Actions
Security and quality
0
Insights
Additional navigation options
Code
Issues
Pull requests
Actions
Security and quality
Insights
Adding functionality for unconstrained ligand minimization
- #15
#15
Draft
delalamo
wants to merge 29 commits into
main
delalamo/GraphRelax:main
from
ligand-minimization
delalamo/GraphRelax:ligand-minimization
Copy head branch name to clipboard
Conversation
Commits
29
(29)
Checks
Files changed
Draft
Adding functionality for unconstrained ligand minimization
#15
delalamo
wants to merge 29 commits into
main
delalamo/GraphRelax:main
from
ligand-minimization
delalamo/GraphRelax:ligand-minimization
Copy head branch name to clipboard
Commits
Commits on Jan 12, 2026
Add Docker support with GitHub Container Registry publishing
Show description for 7fcac82
delalamo
and
claude
committed
7fcac82
View commit details
Copy full SHA for 7fcac82
Browse repository at this point
Adding .DS_Store to .gitignore
delalamo
committed
7361696
View commit details
Copy full SHA for 7361696
Browse repository at this point
Merge branch 'main' of https://github.com/delalamo/GraphRelax into feature/docker-workflow
delalamo
committed
8703db1
View commit details
Copy full SHA for 8703db1
Browse repository at this point
Add chain gap detection to prevent artificial gap closure during minimization
Show description for 455402d
claude
committed
455402d
View commit details
Copy full SHA for 455402d
Browse repository at this point
Fix chain splitting to assign new chain ID once per segment, not per atom
Show description for e1393e7
claude
committed
e1393e7
View commit details
Copy full SHA for e1393e7
Browse repository at this point
Merge branch 'main' into claude/detect-chain-gaps-GmW3r
delalamo
authored
59b9c87
View commit details
Copy full SHA for 59b9c87
Browse repository at this point
Commits on Jan 13, 2026
Fix CI disk space issue in integration tests
Show description for 7bb847b
delalamo
and
claude
committed
7bb847b
View commit details
Copy full SHA for 7bb847b
Browse repository at this point
Merge remote-tracking branch 'origin/claude/detect-chain-gaps-GmW3r' into idealize
delalamo
committed
4b1b7e0
View commit details
Copy full SHA for 4b1b7e0
Browse repository at this point
Add ligand-aware unconstrained minimization support
Show description for 34bb872
delalamo
and
claude
committed
34bb872
View commit details
Copy full SHA for 34bb872
Browse repository at this point
Refactor ligand SMILES: use RDKit parsing instead of hardcoded dictionary
Show description for a1da6da
delalamo
and
claude
committed
a1da6da
View commit details
Copy full SHA for a1da6da
Browse repository at this point
Use try-except imports with helpful error messages for conda deps
Show description for bed3d04
delalamo
and
claude
committed
bed3d04
View commit details
Copy full SHA for bed3d04
Browse repository at this point
Merge branch 'main' into ligand-minimization
delalamo
committed
02847ff
View commit details
Copy full SHA for 02847ff
Browse repository at this point
Add crystallography artifact removal and mamba installation docs
Show description for 2b3dae3
delalamo
and
claude
committed
2b3dae3
View commit details
Copy full SHA for 2b3dae3
Browse repository at this point
Merge main into ligand-minimization
Show description for 3fee3be
delalamo
and
claude
committed
3fee3be
View commit details
Copy full SHA for 3fee3be
Browse repository at this point
Simplify --keep-ligand to accept comma-separated values only
Show description for 160ddf7
delalamo
and
claude
committed
160ddf7
View commit details
Copy full SHA for 160ddf7
Browse repository at this point
Remove redundant code and update README
Show description for 4e7b39c
delalamo
and
claude
committed
4e7b39c
View commit details
Copy full SHA for 4e7b39c
Browse repository at this point
Merge remote-tracking branch 'origin/main' into ligand-minimization
delalamo
committed
ff4b9e7
View commit details
Copy full SHA for ff4b9e7
Browse repository at this point
Remove requirements.txt and fix integration tests
Show description for 09e5093
delalamo
and
claude
committed
09e5093
View commit details
Copy full SHA for 09e5093
Browse repository at this point
Clarify conda-forge dependencies in README
Show description for 916b4c1
delalamo
and
claude
committed
916b4c1
View commit details
Copy full SHA for 916b4c1
Browse repository at this point
Make all conda-forge dependencies mandatory
Show description for ba18f8e
delalamo
and
claude
committed
ba18f8e
View commit details
Copy full SHA for ba18f8e
Browse repository at this point
Enable idealization by default and add missing residue control
Show description for 0d99579
delalamo
and
claude
committed
0d99579
View commit details
Copy full SHA for 0d99579
Browse repository at this point
Fix residue numbering after idealization and add resfile warning
Show description for 434e11f
delalamo
and
claude
committed
434e11f
View commit details
Copy full SHA for 434e11f
Browse repository at this point
Merge branch 'main' into ligand-minimization
delalamo
authored
34a837f
View commit details
Copy full SHA for 34a837f
Browse repository at this point
Include ligands in unconstrained minimization
Show description for 7368829
delalamo
and
claude
committed
7368829
View commit details
Copy full SHA for 7368829
Browse repository at this point
Include ligands in idealization minimization
Show description for bad8cfc
delalamo
and
claude
committed
bad8cfc
View commit details
Copy full SHA for bad8cfc
Browse repository at this point
Raise error for unparameterizable metallocofactors
Show description for 84d6bdc
delalamo
and
claude
committed
84d6bdc
View commit details
Copy full SHA for 84d6bdc
Browse repository at this point
Remove silent error handling for ligand parameterization
Show description for bc53947
delalamo
and
claude
committed
bc53947
View commit details
Copy full SHA for bc53947
Browse repository at this point
Don't silently skip ligands that fail parameterization
Show description for f586cc7
delalamo
and
claude
committed
f586cc7
View commit details
Copy full SHA for f586cc7
Browse repository at this point
Simplify ligand handling: use exclusion zones instead of parameterization
Show description for 4d8ec60
delalamo
and
claude
committed
4d8ec60
View commit details
Copy full SHA for 4d8ec60
Browse repository at this point
You can’t perform that action at this time.
