A library for the projection of chemical compounds onto 2D space, mostly for visualization purposes.
Project description
Molcomplib is a key component of the MolCompass project. It is a python library, that provides the pretrained parametric t-SNE model for molecular visualization. This model was trained on ChEMBL data (about 1 Million of molecules). This library generates X and Y coordinates for compounds so that similar compounds group together forming well-recognisible clusters. The library is lightweight, and requires only rdkit and numpy (optionally, pandas)
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
File details
Details for the file molcomplib-1.1.2.tar.gz.
File metadata
- Download URL: molcomplib-1.1.2.tar.gz
- Upload date:
- Size: 15.6 MB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.0 CPython/3.12.4
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 31d3d8645c0363611891ea2409df28bfa719dc0a7bd26f70c0a9e5ba10158243 |
|
| MD5 | c6338c51075ffdf2dae181bb173e9daf |
|
| BLAKE2b-256 | 5b0e73407698b03591d7c6dd710d7c36e099b0c8a9ff652627d16fc2330e86a7 |
File details
Details for the file molcomplib-1.1.2-py3-none-any.whl.
File metadata
- Download URL: molcomplib-1.1.2-py3-none-any.whl
- Upload date:
- Size: 15.6 MB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.0 CPython/3.12.4
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 9a93257949182d8ec0d4c7df6ca8cb7289ca70189286ca0f0e40dd50d9e34bed |
|
| MD5 | e6c2ad26a0000a658aff5360ca30939a |
|
| BLAKE2b-256 | 417eb42ac9d89c714f3f42da019040cca8f6ed948bef058ad37123ec1ff94057 |
