Comments (2)
Yes, could you update rdkit_to_params
? It used to have an issue with ring atoms and χ angles but it got fixed and the hack removed.
pip3 install rdkit_to_params --upgrade
from fragmenstein.
Solved! Thanks
I am closing this issue
from fragmenstein.
Related Issues (20)
- Partial charges from hits
- setup dependencies versions are not fixed
- Cleanup parameters
- Continuous warning about Hs HOT 1
- Minimized pdbs contain non pdb format lines at the end HOT 1
- PyRosetta > openMM
- Discard
- Prepare Fragmenstein for bioisosteres
- Sanitisation issue
- Import failure due to nglview HOT 2
- AtomicRenamer superseded by Fragmenstein HOT 1
- Wictor (Victor w/ no PyRosetta) does not dump files HOT 1
- Mapping error in latest versions HOT 1
- CLI laboratory place gives `NotImplentedError` HOT 1
- Choice of Victor in Laboratory not quite working
- No PyRosetta mode (Wictor) breaks with PLIP (no Ligand) HOT 1
- NaN output for energy/RMSD using Wictor HOT 4
- rdkit / pandas version broken HOT 1
- Multiple possibilities of merged hits. HOT 3
- Bond angle errors using RDKit minimisation HOT 3
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 fragmenstein.