-
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…
-
Hi,
When I ran: igand_type_indication_df
-
I was surprised about the file downloads when I ran it the first time and turned off WiFi to see what happens (contrary to #104, 6lyz.pdb is now the latest version from PDB):
```
% bin/saxs_fitter 6…
-
genes, ligands, receptors?
-
**Is your feature request related to a problem? Please describe.**
I was trying to prepare a system with a protein and 2 ligands (given as SDF files).
However, both ligands were named "MOL" and bo…
-
Hi, I am impressed by your achievements, it's fantastic.
However, I am encountering a problem. The chirality of the ligand in the results seems to be incorrect. Is there a way to provide ligands in…
-
These are out of sync, we should clean them up before a release.
-
LigandNetwork should enforce that each ligand is unique in the network to avoid issues with transformations between the same ligands which are wasted effort and might cause issues downstream if we hav…
-
E.g. `A71EV2A` crystal `0515` has several ligands modelled at residue index `201`. In the crystallographic PDB files they have the alternative site codes `A` and `B` to differentiate between the two m…
-
[`models.qa_metric.LocalPairwise`](https://python-modelcif.readthedocs.io/en/latest/qa_metric.html#modelcif.qa_metric.LocalPairwise) is defined on the per-residue level, but as @arogozhnikov explaine…