Description Usage Arguments Value Author(s)
calculate formula, exact mass, and charge
1 |
raw.data |
The smiles structure as vector format. |
is.output |
Whether output the csv file? The default is TRUE. |
output.address |
The output address of csv file. The default is NULL. |
a matrix (n*3) including formula, exact mass, and charge
Zhiwei Zhou zhouzw@sioc.ac.cn
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