Capturing mixture composition: an open machine-readable format for representing mixed substances
Abstract
We describe a file format that is designed to represent mixtures of compounds in a way that is fully machine readable. This Mixfile format is intended to fill the same role for substances that are composed of multiple components as the venerable Molfile does for specifying individual structures. This much needed datastructure is intended to replace current practices for communicating information about mixtures, which usually relies on...
Paper Details
Title
Capturing mixture composition: an open machine-readable format for representing mixed substances
Published Date
May 23, 2019
Journal
Volume
11
Issue
1
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