Visualize pharmacophore in RDKit #RDKit

RDKit has pharmacophore feature assignment function. The function can retrieve molecular features based on pre-defined ph4core. And RDKit IPythonconsole can draw molecules on ipython notebook. Today I tried to visualize ph4core on notebook. Code is very simple. First, load feature definition. Then calculate pharmacophore. And compute 2D cordes. Next I defined drawing function. To highlightContinue reading “Visualize pharmacophore in RDKit #RDKit”

Advertisement