[Chimera-users] Batch Processing of Molecular Attributes

Benjamin Feinsilver benjamin.feinsilver at gmail.com
Wed Oct 31 09:15:49 PDT 2018


Is it possible to pass a CSV file to Chimera containing a list of SMILEs,
then output their molecular attributes in a new CSV file? For example,
volume, surface area, the number of surface points with positive
electrostatic potential, and the energy of the molecule's current 3D
conformation. If so, would you please let me know how I would accomplish


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