Comments (3)
binzhougithub
commented on May 29, 2024
@lh12565 , did you solve this? I got the same issue. in the end, I was able to use pip to install rdkit. however pip installed another set of libraries like libboostxxx, I am afraid that there is a chance of confliction because generate.py hung at rdkit at around 27th example.
from ligan.
INHYEOKSONG
commented on May 29, 2024
conda-molgrid
If I make the yaml file in the folder a mogrid virtual job like this, it works fine.
Name: Molgrid
channel:
- Py Torch
- Conda Forge
- default
Dependencies: - gxx<10
- cmake>=3.18
- cudatoolkit=11.3
- cudatoolkit-dev=11.3
- Python=3.7
- Boost = 1.74
- stupid
- Saifi
- Open barbell = 3
- Py Torch
- Pytest
- rdkit=2020.09.5
from ligan.
mattragoza
commented on May 29, 2024
If you have not yet been able to install the dependencies, please try the detailed installation instructions I have just updated in the README.md and let me know how it goes.
from ligan.
Related Issues (20)
- where is the output for generated molecules and matrix? HOT 4
- gnina minmize problem HOT 2
- Can not access to https://bits.csb.pitt.edu/files/ to download those files HOT 2
- Segmentation Fault when running tests HOT 1
- tests ValueError: File does not exist: data/test_pockets/xxx HOT 3
- change configuration file for prior (no lig) sampling HOT 1
- Error when run cmake of libmogrid HOT 4
- Errors when run pytest tests HOT 12
- how I can export embeddings HOT 3
- Get Stuck when runing generate.py HOT 2
- Train_file and test_file are missing HOT 1
- CUDNN Error (out of memory?): CUDNN_STATUS_EXECUTION_FAILED HOT 2
- Get killed when running generate.py HOT 5
- Cannot use model with `fit_atoms: True` HOT 8
- Changing parameters while testing the model HOT 6
- KeyError: 'minimizedAffinity' in tests HOT 6
- Environment.yml isnt complete and libmolgrid git command fails HOT 3
- Changes required to train the CGAN model
- Data link failure
- i wanna to know something about generate ligand
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 ligan.