bidd-molmap
MolMap MolMap is generated by the following steps:
Step1: Input structures Step2: Feature extraction Step3: Feature pairwise distance calculation –> cosine, correlation, jaccard Step4: Feature 2D embedding –> umap, tsne, mds Step5: Feature grid arrangement –> grid, scatter Step5: Transform –> minmax, standard MolMap Fmaps for compounds Construction of the MolMap Objects The MolMapNet Architecture Installation install rdkit and tamp first(create a molmap env): conda create -c conda-forge -n molmap rdkit python=3.