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, I

Enjoyed RDKitUGM2018 #RDKit

I got back Japan from Cambridge today. Time flies when you’re having fun. This is the first time I participate RDKit UGM and RDKit Hackathon. It was amazing experience for me. Twitter Hash Tag was very attractive. If reader who is interested in, I recommend to search #RDKitUGM2018 in twitter. I could talk face to

Go RDKit UGM 2018!

I’ve just finished packing for RDKit UGM. This is first time to visit U.K. ;-) I will go to Haneda Air port yesterday. Unfortunately, I broke my left ring finger… Hmm bad timing. But I have longed for this meeting. I hope I can have fruitful discussion and communication with many participants. And Also I

what is probabilistic programming?

I did not know what PPL is. Recently I knew probabilistic programing and found nice article in arxiv. Click to access arxiv18-deep-ppl.pdf A deep probabilistic programming language is a language for specifying both deep NN and probabilistic models. Probabilistic programming creates systems that help make decisions in the face of uncertainty. In this article, author