Comments (2)
HenriqueCSJ
commented on June 5, 2024
I have created a very simple PR for your code. It is working for me.
from chemml.
aditya1707
commented on June 5, 2024
There are a number of differences between openbabel 2 and 3 (which are in addition to the way pybel is invoked). The current version of ChemML works with openbabel 2 (not 3), which you can install from the openbabel channel (not the conda-forge channel). We will update the documentation to the clarify dependencies and versions soon.
We are also working towards an upgrade to bring ChemML up to speed with the latest versions of all of our external dependencies. Meanwhile, I would strongly suggest you to use Openababel 2.
from chemml.
Related Issues (8)
- Wrong import of pybel HOT 1
- select the test set for the Active Learning manually HOT 2
- can we save a trained active learning model? HOT 1
- GeneticAlgorithm function fitness argument does not check number of inputs
- Directly feed ChemML with a RDKit molecule (object) HOT 2
- from chemml import wrapperRUN HOT 1
- chemML cant read XYZ format as string 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 chemml.