Add command to measure molecular weight of specified molecules

[jschaefer@…]

Jan asked for a command to measure the molecular weight of a specified set of atoms. He does not need to take account of missing parts of structure, just wants to measure how much of an atomic model has been built compared to the weight reported by say UniProt for the sequence.

Dear Elaine,

thanks for the detailed response. About adding the Mw readout to the measure function: getting the exact Mw of the atomic model shown would be the point. Oftentimes, sequences differ from the native (Uniprot) sequence. A simple command like <measure mw #1> for the entire model after addh would be great. How about including the already existing molmass (​https://pypi.org/project/molmass/) into ChimeraX. Thanks again for helping.

Best, Jan

Hi Tom, Elaine,

That is what I had in mind. Given how often we need to compare the resolved/built protein region (amino acids only) vs. the UniProt entry, a quick way to get the Mw in ChimeraX would be great.

Best, Jan

[rshaibu@…]

Added by email2trac

[Tom Goddard]

Added "measure weight" command, takes atom specifier and reports the weight in Daltons of the specified atoms, not including any missing atoms.

measure weight #1
Molecular weight of 3980 atoms #1 is 52225 Daltons