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 struct...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2019-05-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | http://link.springer.com/article/10.1186/s13321-019-0357-4 |