pandegroup/tip3p-tip4p-fb
Files for running MD simulations with TIP3P-FB and TIP4P-FB water models.
Parallel Assignments for MSMBuilder
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Files for running MD simulations with TIP3P-FB and TIP4P-FB water models.
Virtual screening and cheminformatics utilities
A Machine Learning library based on Theano
SCISSORS Calculates Interpolated Shape Signatures over Rapid Overlay of Chemical Structures (ROCS) Space