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follows on from #1203
@kaliif please create/modify endpoints to serve (and please do say if any of these are more than a couple hours work):
- [ ] original SDF uploaded to `upload_cset`
- [ ] …
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Prepare and process data related to "isolated ligands" thread of JT-VAE modelling.
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**Appreciate your outstanding work!**
I'm trying to dock a ligand composed of multiple monomers with my target protein. I set **Molecule Type** to '**ligand**' and **Copies** to 10, but the result …
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Hi, how could i generate the lignad.params file if there are multiple ligands for my target protein?
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I have a system that is a protein with a cofactor (FAD).
I am trying to generate the topology for this system.
In particular I am trying to do this:
Importing the topology for the ligand from a gro…
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Hi,
I am trying to design a Lysine Binding Protein using LigandMPNN, but it seems that my ligand, which is lysine, is not being recognized. Could you please explain how LigandMPNN considers ligands…
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- [x] working on capturing the AA/NNs ids from the molstar nbhd
- [x] add a "toggle structure" visibility eye button to the interface panel when it's done
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**Description**
Passing two isomorphic Molecules with different partial charges to `from_smirnoff`'s `charge_from_molecules` flag will lead to partial charges only being assigned from the first Mol…
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Thank you for developing chai-lab, which is an amazing tool and has greatly assisted my work. However, when I try to input the trivalent iron ion in the ligand part locally using chai_lab with the com…
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Hello,
I successfully compiled Vina-GPU 2.1 on my Linux server and ran the docking for the test case receptor and ligand, but when I ran it for my interested receptor (2b6g_Protein_Model_1H.pdbqt) …