The Julia interface to chemfiles wraps around the C interface providing a Julian API. All the functionalities are in the
Chemfiles module, which can be imported by the
using Chemfiles expression. The
Chemfiles module is built around the main types of chemfiles:
All indexing in chemfiles is 0-based! That means that the first atom in a frame have the index 0, not 1. This is because no translation is made from the underlying C library.
This may change in future release to use 1-based indexing, which is more familiar to Julia developers.
You will need to use a recent version of Julia (
Julia >= 1.0), and then you can install the
Chemfiles package by running the following at Julia prompt:
pkg> add Chemfiles # You may also want to run the test suite with pkg> test Chemfiles
This section contains example of how to use
Chemfiles.jl, and the complete interface reference for all the types and functions in chemfiles.