Hi, I would like to remove solvents and other interacting molecules from Molecule objects as to only select the main compound. Is there a good way to do this with the Python API?

Hi Ryan,

the simplest way to do this is to use the attribute 'heaviest_component'.  This will work as long as the solvent molecules have molecular weights lower than that of the component of interest.

All discrete components of the molecule are accessible via the attribute 'components'.  These will be sorted by molecular weight, so can be inspected to find the structure of interest.

Hope this is clear and helpful.

Best wishes

Richard

 

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