[WIP] allow nglview to open gro, mol2, sdf formats

galaxyproject / galaxy

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[WIP] allow nglview to open gro, mol2, sdf formats #8278

Open chrisbarnettster opened 5 years ago

chrisbarnettster commented 5 years ago

nglview and nglviewer natively support multiple crd and trajectory formats. The viewer in Galaxy only supports PDB. Mol2, SDF and Gro are supported datatypes for cheminformatics and computational chemistry but there is no way to view these in Galaxy at the moment. Let's add the functionality.

@simonbray

chrisbarnettster commented 5 years ago

https://github.com/chrisbarnettster/galaxy Some progress in branch cb_nglextend works for pdb, mol, mol2,sdf. Gro is set to a tabular format, can't make progress with this. Noticed that selections and views are not working 100% for simple molecules or for proteins.