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Open Forcefield 0.2


The 0.2.0 release of the Open Force Field Toolkit, featuring RDKit support and the new-and-improved SMIRNOFF v0.2 force field spec has been announced.

We're excited to announce the public release of the Open Force Field toolkit version 0.2.0! Most notably, this release adds the ability to assign SMIRNOFF parameters and AM1-BCC charges with a completely open-source backend, adding support for the RDKit and AmberTools via a new ToolkitWrapper infrastructure that can be extended in the future to support additional cheminformatics toolkits. The OpenEye Toolkit will continue to be supported, as well as used internally our parameter-fitting pipelines in the short term. We're extremely grateful to the long list of contributors that have made this release possible, especially Shuzhe Wang from the Riniker group for piloting much of the RDKit functionality.

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