Comments (3)
eloyfelix
commented on June 6, 2024
1
Glad to hear that there is people using the GPU functionality :)
After excluding compounds that won't make the threshold there are no remaining compounds to run. It means that compounds that crash are compounds that will not find any similar compound above your threshold.
This shouldn't be happening if using CPU (it's sorted there).
I'll check it and try to release a new version over the weekend.
from fpsim2.
JanoschMenke
commented on June 6, 2024
Are you serious? The GPU functionality is awesome :)
Okay thanks for the explanation. Then a try will do the trick
from fpsim2.
eloyfelix
commented on June 6, 2024
thanks for reporting and for your feedback!
New release is out so as soon as conda-forge building system spots the new version we'll have a new version in the repository.
from fpsim2.
Related Issues (20)
- Tversky similarity HOT 3
- Problem while creating db file for MACCSKeys HOT 3
- NVRTCError HOT 2
- FPSim only supports integer ids for molecules HOT 2
- How to cite. HOT 2
- Import Error HOT 2
- Similarity Search with Bitvector rather than SMILES as Query? HOT 3
- Stereochemistry (tetrahedral, double-bond) options? HOT 4
- substructure SMARTS matching HOT 1
- similarity matrix id don't match smi ids. HOT 1
- Conda cant f HOT 1
- Backwards incompatibility with SQLAlchemy <2.0 HOT 1
- FPSim2CudaEngine TypeError: missing positional argument: 'pg_schema' HOT 1
- Ochiai/Cosine similarity HOT 1
- Feature: create_db_file() should also accept iterables of RDKitMol objects HOT 3
- PyTables pip install with python 3.11 fails on macOS M1
- References for substructure search methodology HOT 1
- Create FP database using multi-threads (parallel)
- Error when installing on Windows 11
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 fpsim2.