I’ve been looking at the wandb.Molecule object and it looks awesome! I’d like to use it for small molecules, but converting molecules to one of the specified file types is a bit of a pain point for me. Any chance of one day being able to create Molecule objects straight from a SMILES string?
Welcome to the forums!
I’m looking into this and will get a response from the team
Meanwhile, please do introduce yourself in the #start-here thread if you’d like
Can you elaborate on your process, have you been able to convert from a SMILES string into a Molecule object?
Here are the supported filetypes at the moment:
'pdb', 'pqr', 'mmcif', 'mcif', 'cif', 'sdf', 'sd', 'gro', 'mol2', 'mmtf'
This website can convert from SMILES into some of the supported filetypes: Online SMILES Translator