Deep learning based reaction mapper #rdkit #deeplearning #AAM #chemoinformatics

Here is a great article about AtomAtom Mapping with Deep Learning!https://chemrxiv.org/articles/Unsupervised_Attention-Guided_Atom-Mapping/12298559The author use attention method and train model for reaction mapping. AAM is important technology but there are few tools to do it. The author shared their code! Thanks. I have interest the code. So I installed the code and used the package. Following codeContinue reading “Deep learning based reaction mapper #rdkit #deeplearning #AAM #chemoinformatics”

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Think about de novo molecule generation #memo #journal #RDKit #CReM

Recently there are many publications about de-novo molecular generator which mainly use Deep Learning. One problem of the approach is that generated molecules are not systematic so it’s difficult to synthesis them with parallel chemistry. So sometime chemists dislike the proposal from generated form the method I think. Rule or Rxn or MMP based moleculeContinue reading “Think about de novo molecule generation #memo #journal #RDKit #CReM”