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New version of ChemML, a library for data analysis specialized on chemical datasets has been released here.

ChemML brings together several fingerprint extraction libraries like Magpie, RDKit, Dragon and machine learning libraries like sklearn, Keras into a single package and with our web-based toolkit can be used to design and run custom data processing tasks.

ChemML is developed in the Python 3 programming language and makes use of a host of data analysis and ML libraries(accessible through the Anaconda distribution), as well as domain-specific libraries. The development follows a strictly modular and object-oriented design to make the overall code as flexible and versatile as possible. Read more about this package and our toolkit here.