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When an offpele Molecule is initialized from a SMILES tag, no name is set to it. This behavior can cause some problems later when generating the template files.
Solution
We should assign a default name in Molecule objects.
The text was updated successfully, but these errors were encountered:
A new parameter for Molecule called name could help. In this way, the user could always choose a custom name for the molecule. When this parameter is not given, then, the name could be retrieved from the PDB file (like we are currently doing). Otherwise, a default name like UNL should be set.
Description
When an offpele
Molecule
is initialized from a SMILES tag, no name is set to it. This behavior can cause some problems later when generating the template files.Solution
We should assign a default name in
Molecule
objects.The text was updated successfully, but these errors were encountered: