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)
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