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NetworkX This is a widely-used Python library for graph theory stuff. Open source (https://github.com/networkx/networkx) under a 3-clause BSD license. Caveat: since this is a tool that knows nothing about chemistry, the "chemical" nature of the structure might get lost in the projection of the network (e.g., some bond lengths might not look ...


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ErtlFunctionalGroupsFinder A Java library for automated functional group implemented with the Chemical Development Kit (CDK) program. It should run on Windows/Mac/Linux operating systems. It relies on the Ertl algorithm, which is also used by the RDKit for functional group detection. A key difference between the two implementations seems to be in their ...


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You're not going to get something identical. Different toolkits use different code to do 2D molecule layout. Generally the current RDKit code (which uses the CoordGen library) tends to prefer geometries closer to square, which is useful when drawing a bunch of molecules in a grid. In short, I don't think there's anything you can do if you prefer an extended ...


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