Generate molecules from molecular formula #Chemoinformatics #memo #jcheminf

Most of chemoinformatitian will think that C6H6 means benzene and its SMILES strings will be ‘c1ccccc1’. However how do you think that how many possible combinations will be generated from molecular formula C6H6? ….. Yah, it’s interesting but difficult question. Recently I read interesting article published from Jounral of chemoinformaitcs. The title is ‘Surge: aContinue reading “Generate molecules from molecular formula #Chemoinformatics #memo #jcheminf”

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Use RDKit from Rust v2 #RDKit #Rust

I enjoyed 18th mishima.syk meeting at last weekend. I think the community is really cool and worth to join for caching the cutting edge of chemo/bio informatics ;) Feel free to participate and present here if you have interest the meeting. In the meeting, yamasakit_ introduced “Rust basics” with live coding! Fortunately his presantation materialContinue reading “Use RDKit from Rust v2 #RDKit #Rust”

Make curated Kinase inhibitor dataset from ChEMBL30 #memo #chemoinformatcs

Kinase is one of the attractive target for drug discovery. So there are lots of data not only protein but also inhibitor available. ChEMBL is useful public data source for Kinase inhibitor data however to use the data, we need to retrieve data from the DB and curate it. Of course there are commercial databaseContinue reading “Make curated Kinase inhibitor dataset from ChEMBL30 #memo #chemoinformatcs”