search

pnnl / isicle

In silico chemical library engine for high-accuracy chemical property prediction
BSD 3-Clause "New" or "Revised" License
58 stars 19 forks source link

Implement `__repr__` method for relevant classes #10

Open smcolby opened 1 year ago

smcolby commented 1 year ago

Rather than relying on rdkit's __repr__ method (i.e. the mol attribute of a Geometry instance), we should implement a solution tailored to our class implementations.