kallisto

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Exchange of polydentate ligand

1

Hello (First time writing a suggestion here on GitHub why I hope this is correctly done) I want to use Kallisto do to an exchange of a polydentate ligand but...

RobinEkberg

Feature request: solvent accessible surface area (SASA)

4

**Describe the solution you'd like** Implement solvent accessible surface area (SASA) using an angular Lebedev-Laikov grid as described in "A quadrature formula for the sphere of the 131st algebraic order...

f3rmion

**Describe the bug** Hi! The constrain.inp files created in Windows machines by using the `exchangeSubstructure()` method contain an additional blank line after each line, and this renders these files unusable...

dkesada

When going to https://ehjc.gitbook.io/kallisto, I get the following message: > The organization has been suspended

kjelljorner

Could numpy 2 be used for kallisto? It is supported by scipy since version 1.12.

maabuu