CLI tool for making ssslib #chemoinformatics #rdkit

As many RDKitter know that rdSubstructLibrary is one of the cool tool for conductiong substructure search. Greg Landrum introduced how to use it in his great blog post. I love the method because it works very fast for substructure searching. So I would like to make CLI tool for making substructure library database. To doContinue reading “CLI tool for making ssslib #chemoinformatics #rdkit”

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Use mmpdblib on jupyter notebook #rdkit #mmpdb #chemoinformatics

I introduced MMPDB v3 few days ago. The package is CLI tool. So user can do MMPA by typing command line. However the tool doesn’t provide API interface. I think, if we can use MMPDB on jupyter-notebook it’ll be more useful because output data can be used directly in coding process. MMPDB Cli interface isContinue reading “Use mmpdblib on jupyter notebook #rdkit #mmpdb #chemoinformatics”

Let’s use mmpdb v3 #memo #rdkit #chemoinformatics

Matched molecular pair (MMP) is not AI based compound design method however it’s still useful and powerful approach to do compound design. MMPDB is one of the cool package for MMP analysis. And Andrew who is developer of MMPDB preseted new version of MMPDB at RDKit UGM 2022. Version 3 is still developing state butContinue reading “Let’s use mmpdb v3 #memo #rdkit #chemoinformatics”