v0.1.2

orionarcher released this 23 Sep 18:10

· 534 commits to main since this release

5d31ade

New functionality:

co-occurrence matrix calculation and plotting
identify types of coordinating atoms
find percentage of free solvent

Bug fixes:

all AtomGroup.ids and ResidueGroup.resids changed to AtomGroup.ix and ResidueGroup.resindices

Assets 2