New functionality of psikit #Chemoinformatics #RDKit #Psi4

Happy new year! ‘Akemashite Omedetou Gozaimasu’ in Japanese! I and @kzfm_ -san are developing a library which uses a rdkit & psi4 named psikit. You can find brief introduction the concept following URL. Today I added new function that can calculate RESP charge of give molecule. RESP charge means ‘Restraints for Deriving Atomic Charges’. DetailsContinue reading “New functionality of psikit #Chemoinformatics #RDKit #Psi4”