Draw molecule with atom index in RDKit

I found interesting topics in rdkit discuss. How to draw molecule with atom index. Greg developer of RDKit answered tips to do it. It can use molAtomMapNumber. https://sourceforge.net/p/rdkit/mailman/message/31663468/ I didn’t know that! I tried that in my PC. RDKit can draw molecule easily using IPythonConsole. Test in a kinase inhibitor Draw molecule. https://github.com/iwatobipen/chemo_info/blob/master/rdkit_notebook/drawmol_with%2Bidx.ipynb


Use wolfram from python.

Wolfram alpha is a computational knowledge engine developed by Wolfram Research. It is an online service that answers factual queries directly by computing the answer from externally sourced “curated data”. You know, the service can be used from following URL. https://www.wolframalpha.com/ By the way, if there is API to use wolfram alpha from another applications,Continue reading “Use wolfram from python.”

Traveling Salesperson Problem

Some days ago, I wrote blog about knapsack problem. Next I tried to solve traveling salesperson problem(TSP). The problem is : “Given a list of cites and the distances between each pair of cities, what is the shortest possible route that visits each city exactly once and returns to the origin city ?”. It isContinue reading “Traveling Salesperson Problem”

Knapshack problem

Drug discovery project is multi objective optimization process. It’s difficult to solve you know. There are many approaches to solve the problem and one is genetic algorithm. Recently, deap is active library of GA for python. I used deap for knapsack problem. You know…. the knapsack problem or rucksack problem is a problem in combinatorialContinue reading “Knapshack problem”