kartograf

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Mostly a test for if this will work with the current macos runner Adds: - [ ] workflow trigger - [ ] cron trigger

IAlibay

[WIP] Build v1_1

2

- Removing unused deppricated code (DefaultKartografScorer) - minor refactorings/fixes

RiesBen

Expanding for multistates

8

This pull request is all about Multistate Free Energy Methods. Features: ------------- - [ ] implementation of multistate mapping - [ ] Visualization of multistate mapping Motivation: ------------- The goal...

RiesBen

problems with pip installation

3

First of all, thanks for the nice package! While trying it out I encountered two problems after installing it with `python -m pip install kartograph`: 1. The package installed didn't...

David-Araripe

Filter that disallows hybridization changes

1

In some mappings in ligands in the PLB system, mapping atoms that are connected by single or double bonds can lead to problems. It would be great to see if...

hannahbaumann

[Branch: Expanding For Multistates] - Value Error - Setting an array with a sequence (Greedy Algorithm)

4

**Describe the bug** When trying to suggest_multistate_mappings for an array of components. It automatically tries the new greedy algorithm. On two different systems, we've encountered the following bug  ->...

Nengeldir

Multistate methods are upcoming methods for FE calculations. Kartograf can also support such methods with the approch in the linked PR #12 .

RiesBen

RiesBen