Integration of RDKit and Neo4j #RDKit #Neo4j #GraphDB #Chemoinformatics

One of the most powerful storms of the year named ‘Hagibis’ is coming now. All weekend schedules are cancelled. I’m staying at my home and writing code… BTW, In the RDKit UGM 2019, neo4j-rdkit integration project was introduced. The project is one of the topic in Google summer of code. You can find the projectContinue reading “Integration of RDKit and Neo4j #RDKit #Neo4j #GraphDB #Chemoinformatics”

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Retrieve MMP square from MMP database.

I wrote blog post about mmp and neo4j somedays ago. I thought that I could retrieve mmp square from neo4j. MMP square means 4 molecules pairs like a following relationship. mol1 => mol2 (MMP), mol2 => mol3 (MMP), mol3 => mol4 (MMP), mol4 => mol1(MMP) The relationship is important to think about additive or nonContinue reading “Retrieve MMP square from MMP database.”