Particle Swarm Optimization for molecular design #RDKit #Chemoinformatics

I participated RDKit UGM last week. It was worth to go I think. And in the meeting I got useful information for de novo molecular design. You can find the slide deck following URL. https://github.com/rdkit/UGM_2019/blob/master/Presentations/Montanari_Winter_Utilizing_in_silico_models.pdf They used Particle Swarm Optimization(PSO) for de novo molecular design. PSO is very simple method for parameter optimization. Details are

New version of RDKit

Some days ago, new version of RDKit (2015.09.01) was released. I’m looking forward to this release. A lots of bug fix and new implementation was. I really thank to developers. Mac user can install rdkit using Homebrew ! (anaconda is not yet) I installed rdkit using homebrew, there are no trouble in El capitan. One