1 result found Sort:

pnnl
isicle pnnl
19
58
bsd-3-clause
9
In silico chemical library engine for high-accuracy chemical property prediction
ion-mobility metabolomics standards-free chemical-shifts quantum-chemistry molecular-dynamics collision-cross-section computational-chemistry density-functional-theory high-performance-computing
Created 2018-07-26
1,009 commits to master branch, last one 5 days ago