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Frequently it is much easier to use a scripting language like Python for rapid prototyping of a new system. If speed becomes an issue, the program can be ported to C++, but in many cases Python will be sufficient. Python offers several advantages: no compile step, less worry about memory allocation (than C/C++), and simpler syntax. These advantages can significantly lower the development time.
The following sections will cover input and output of molecules from various common file formats. Once molecules are loaded, a program can manipulate atoms and bonds, calculate properties, and manipulate tagged data.
There are as many different ways to write Python code as there are Python programmers; however, there are some standard practices and this document will attempt to use them.
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