Progress reports | Dotson Thompson Boothroyd Horton Defended thesis Adding CMILES functionality to OFFTK – Needs review? Adding state enumeration, available in newest release of RDKit First draft of QCSubmit working. Need to set up Travis testing.
Hahn Worked on free energy difference workflow – “PMXWorkflow”, based on de groot scripts. Original code needs refactor, new workflow not yet public. Some question about “ownership” – I am not free to give it away, since it’s not clearly mine. Would like to post somewhere public. Continued on PLBenchmark repo
Wagner Onboarded new SSs and Cerutti Working on SDF charge I/O. SDFs are complicated and not isomorphic to OFFMols. SB – Pick one serialziaton format for OFFMols on disk DD – A C++ codebase would be able to read a standard serialization format. Or other projects could use a python interoperability layer to load our molecules SB – We should stick with objects being in one language JW + SB – If we use Pydantic to define our object model, we should be able to dump out a language-independent schema represenataion of our data structure. DD – Agreed
Working on chargeincrementmodel PR – Need to check with Yuanqing. Working with Gokey on virtualsite support – Expect changes to Topology and Molecule
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