Xavier M

Missing residues

2

Some residues at the beginning and at the end of the chains are missing in the mesh. If you compare a cartoon mesh from pymol/VMD/avogadro... and the mesh created by...

The if line 379 should check if there is a Path+1 with a size > 1. The odd and even ring was also inverted (based on the Supplementary Material algorithm...

Saving interaction map / ligand network

4

Is there a way to render a PNG/JPG image of a LigNetwork ? #### Context - I am running ProLIF in a docker container and I would like to render...

Hello, I noticed an error in the function TriangulatePointsBetweenViews line 404 in MultiCameraPnP.cpp The loop is going from 0 to the number of views and checks if the iterator view_...

Because we need to specify a maximum number of neighbors to fetch when using the SearchWithin function, if this maximum number of neighbors is less than the number of real...

I followed the instructions. I am on Windows 10 64bits. When I press the custom "OptiX" button even with an empty scene, Unity crashes with this message `Runtime Error!` `Program:`...

KeyError in HYBRIDIZATION_RDKIT

7

I get a dictionary KeyError when calling espaloma_charge -i "GPC_1RDS.mol2": ``` "espaloma_charge/utils.py", line 55, in fp_rdkit HYBRIDIZATION_RDKIT[atom.GetHybridization()] KeyError: rdkit.Chem.rdchem.HybridizationType.SP2D ``` It looks like SP2D is indeed not in the HYBRIDIZATION_RDKIT....

**Describe the bug** PDBWriter offset bug **To Reproduce** - Read this .mae file containing a protein - Write the molecule to a PDB file - Open the PDB file in...