cgsmiles is an open-source Python package designed for parsing and handling coarse-grained SMILES and BigSMILES line notations, enabling computational chemists to work with complex chemical graphs. It supports conversion and manipulation of chemical notations for research and analysis.
cgsmiles is a Frameworks & SDKs product. It focuses on parsing and handling coarse-grained chemical notations for computational chemistry workflows. cgsmiles is an open-source project aimed at computational chemists. The project is open source (Apache-2.0). The product ships for the command line.
Behind cgsmiles is Gruenewald Lab, and the product first shipped in 2024. The project is developed in the open on GitHub with 16 stars and 3 commits in the last 90 days. Among its 5 catalogued features are SMILES parsing, bigSMILES support, and coarse-grained notation.
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