GitHub - molecularinformatics/roshambo2: molecular shape overlay calculation #modeling #molecular #roshambo2 #shape #overlay #calculation #compchem

GPU based fast Shape alignment of molecules #RDKit #Roshambo2 #Cheminformatics Most of readers know that power of GPU change the way of cheminformatics. I introduced nvMolkit which is developed by NVIDIA for cheminformatics tasks. Now we can handle huge amount of data in short time 🙂 nvMolKit can calculate compound similarity and conformation rapidly with GPU but GPU assisted alignment is not implemented. Ligand based approach is common way of drug discovery evenif alpha fold3 is availabe in these days.

GPU based fast Shape alignment of molecules #RDKit #Roshambo2 #Cheminformatics

Most of readers know that power of GPU change the way of cheminformatics. I introduced nvMolkit which is developed by NVIDIA for cheminformatics tasks. Now we can handle huge amount of data in short time 🙂 nvMolKit can…