Make molecule mesh data #RDKit #chemoinformatics #meshlab

I have an interest to predictive model build with 3D compound information. Pytorch3d and open3d seems attractive package for me. However, to use the package, I need to convert molecular information to 3D data such as pointcloud etc. At first I tried it to use openbabel because recent version of openbabel can convert molecule fromContinue reading “Make molecule mesh data #RDKit #chemoinformatics #meshlab”

3D Alignment function of RDKit #RDKit

During the UGM, I was interested in Ben Tehan & Rob Smith’s great work. They showed me a nice example of molecular alignment with RDKit. RDKit has several function to perform 3D alignment. In the Drug Discovery 3D alignment of ligands is important not only Comp Chem but also Med Chem. After their presentation, IContinue reading “3D Alignment function of RDKit #RDKit”