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

[Nengeldir]

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

-> Setting an array element with a sequence for array a1_d.

It works if we set greedy to false.

To Reproduce
Steps to reproduce the behavior:

1. Switch to "expanding for multistates" branch
2. Trying out the following code snippet

`from kartograf import KartografAtomMapper, SmallMoleculeComponent
from rdkit import Chem

mapper = KartografAtomMapper()

ligands = [mol for mol in Chem.SDMolSupplier('set_A.sdf')]
components = [SmallMoleculeComponent(mol) for mol in ligands]
print(components)
mapping = mapper.suggest_multistate_mapping(components, greedy=False)

import json

with open('mapping.json', 'w') as f:
json.dump(mapping, f)`

4. We used for set_A following sdf file
   set_A.txt

5. Run

Expected behavior
Should provide a mapping for all ligands

Desktop (please complete the following information):

• OS: Ubuntu
• Version: newest version of Kartograf

If I can or should provide with any further information, let me know. Thank you very much for providing such helpful modules!

[eruijsena]

I think this is due to an expired deprecation in numpy 1.24.

If you change your version back to 1.23.x it should work (it did for me).

[RiesBen]

Hi @Nengeldir , sorry I just saw your issue, is this still a problem? :)

[Nengeldir]

Hi @RiesBen,
Thanks for your reply, well yes it works if I do not use the greedy option and/or change to a older version of numpy. :)

[RiesBen]

oh ok, I will try to make it work with newer numpy versions soon. :)