Print simple molecule information

A program that prints some simple molecule information for a database of molecules. This includes the title, molecular weight, number of atoms, number of heavy atoms, number of ring atoms, number of rotors and number of conformers.

Example

prompt> molstats.py input.oeb.gz

Code

Download code

molstats.py

See also

• OEIsHeavy functor

• OEIsRotor functor

• OECalculateMolecularWeight function