Draw Molecular Matched Pair as SVG.

Somedays ago, I posted drawing molecule as SVG using RDKit. It works fine. So, I challenged draw MMP as SVG. My plan is … 1. Generate MMP using RDKit. 2. Store MMP data to MongoDB. 3. Provide MMP data to user using flask. 4. Draw structure on the fly using Ajax. OK, Let start! StepContinue reading “Draw Molecular Matched Pair as SVG.”

similarity network using cytoscape.js.

Lots of relationships are presented as graph. For example, if I set molecule as node, and similarity as edge, I could make molecular networks. Cytoscape.js is one of the good tool. It is an open-source JavaScript graph theory library for analysis and visualisation. And works on server side. So, Not depend on client machine. IContinue reading “similarity network using cytoscape.js.”

mol_prop_calc and Flask and Ajax

I build very simple portal site in my lab, that can predict some physchem value using structure designed by med chem. I used javascript library jQuery and python library flask , rdkit for main code. Ajax is very powerful because it can return results without screen translation. But,,,,,,, I’m not good at javascript ;-(…. (alsoContinue reading “mol_prop_calc and Flask and Ajax”