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lich-uct / molpher-lib

C++/Python Library for Systematic Chemical Space Exploration
https://lich-uct.github.io/molpher-lib/
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How can I use other algorithms with Etree? #8

Open kienerj opened 5 years ago

kienerj commented 5 years ago

Again this library looks interesting. While playing around and reading tutorial I wasn't able to figure out how to run ExplorationTree with custom operations but using different than classic algorithm.

martin-sicho commented 5 years ago

Hi, thanks for the interest in the library! At the moment, the implemented algorithms actually do not have hooks for custom operations. As I understand it, you would like to plug-in your own operations to some of the algorithms implemented in molpher.algorithms, is that correct? Possibly, define them for use in a simple script similar to this one from the docs?

This is more of a note to self, but:

I think that this should be simple to implement so if you let me know in more detail what you would like to accomplish, I think I could add this support to all algorithms. You can also check out some of the code in the molpher.algorithms. Every algorithm has a "pathfinder", which is a class that implements the search. The whole molpher.algorithms package is a little messy because it is just a result of me doing some quick prototyping, but eventually I would like to turn this into something more usable so this issue could be a nice way to start the process. It would be nice if all algorithms had a common base class with useful functionality such as the BasicPathfinder, which is a base class for the classic pathfinder.