Counting molecules¶
A program that counts the number of molecules, or the number of
conformers, in an input molecule file, or files. The flag -conf is
used to count conformers. The output is the total molecules or
conformers per file, and the total sum if more than one file is used
as input. If conformers are counted the average conformer count per
molecule is also output.
Example¶
prompt> molcount.py -conf input1.oeb.gz input2.oeb.gz
Code¶
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