I want to write a python script, used in Linux environments. Analyzing the nearest molecules in two(or more) chains within a specified distance(input).
The program's flow goes as follows:
1.Read .pdb file
2.Seperate different chains
3.A dummy algorithm(don't consider complexity) to calculate the distance between molecules.
4.Storage the molecules' info that meets the demand.
5.Print the molecules' info
Here is the problem(maybe my approach didn't make the best use of python):
1.How to create an extensible variable(list) to storage uncertain chains? (In a .pdb file of a polymeride, different chains are separated with a single line starts with "END")
For the Future:
I want to mutate some molecule in the chain to simulate different docking, is there any related course/tutorial/case?
I've looked up the <data structure="" and="" algorithm=""> in MOOC, several papers, some code...but they have no direct answer to my question. Did my studying method go wrong? What should be the best approach to solving problems like this?
First post here
hope someone will respond