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isicle
In silico chemical library engine for high-accuracy chemical property prediction
BSD 3-Clause "New" or "Revised" License
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RDKit MD
#24
Closed
jessbade
closed
9 months ago
jessbade
commented
9 months ago
Adds RDKit MD functionality
Adds testing for RDKit MD
Adds empty doc strings for parse file (will address in docs branch)
Moves very long TINKER parsing lists to resources
Adds TINKER lookup helper func to utils