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 areContinue reading “Particle Swarm Optimization for molecular design #RDKit #Chemoinformatics”

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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. OneContinue reading “New version of RDKit”