Comments (1)
Waiting on #5, #6. (I think? It seems that we should go bottom-up with these instead of top-down -- this will use the APIs defined in the other objects, correct?)
from openfe.
Related Issues (20)
- Add a warning/note in the setup that protein inputs may need to be equilibrated before running RBFE? HOT 1
- Get macos-12+, including osx-arm64 (i.e. macos-latest) runners working in CI HOT 1
- [docs] Showcase notebook failing to render HOT 2
- Unpin rdkit on mypy HOT 3
- Run through tutorial using 1.0 release HOT 3
- mark gaff tests as xfail HOT 1
- [docs] find new home for `OpenFE_showcase_1_RBFE_of_T4lysozyme.ipynb` example
- Using customized force field for small molecules HOT 8
- raise a warning if a user supplies an unsupported key in a settings yaml
- CalledProcessError: 9 HOT 2
- Fix OpenFE tests to match main on Lomap
- Validate OpenFE working on latest of our key tools
- Add rever instructions to release instructions in the wiki
- Add install instructions for the conda lock files
- Issue with PyMBAR4
- Using OPC water models for RBFE calculations HOT 3
- Using other versions of small ligand ff (GAFF) instead of the default one HOT 1
- [CLI] inspect command for json output files
- Review zenodo authors
- user-set partial charge warning HOT 1
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from openfe.