molcomplib

Name	molcomplib JSON
Version	1.1.2 JSON
	download
home_page	https://github.com/sergsb/molcompview
Summary	A library for the projection of chemical compounds onto 2D space, mostly for visualization purposes.
upload_time	2024-06-25 08:17:11
maintainer	None
docs_url	None
author	Sergey Sosnin
requires_python	>=3.6
license	MIT
keywords	chemistry cheminformatics t-sne visualization chemical space
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            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)

            

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