Comments (3)
Unfortunately, there's no way to get orbitals from SQM in its current form. There are rumors of an upcoming Python API, so we'll put this off until that's available.
from molecular-design-toolkit.
(ignore reference from commit 511cb33, that's a typo)
from molecular-design-toolkit.
Closing as not done for now - will reopen if necessary
from molecular-design-toolkit.
Related Issues (20)
- Tried to install in a jupyter docker container, failed HOT 5
- EPIC: Target workflows HOT 1
- GAFF is failing miserably with di-lignin from various formats HOT 1
- cannot import 'moldesign' after seems to be successful installation HOT 1
- Poor generated 3D structures
- Wrong bonding between residues surrounding missing ones HOT 1
- Most output formats destroy non-standard bond information HOT 1
- Wrong sidechain atoms returned from residue after copying
- Update version-pinned dependencies
- Molecule Visualization Error HOT 1
- QM/MM
- RuntimeError in python 2 - instantiating EnergyModels
- versioneer causes extraneous output in some docker containers
- Better interface compatibility with `concurrent.futures`
- IOErrors become OSErrors in Python 3
- Error creating new molecule
- Error building in mybinder HOT 4
- Protein Surface Visualization
- Error installing with pip HOT 3
- Codes about Molecular Visualization
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 molecular-design-toolkit.