diff --git a/README.md b/README.md index bac44e98979f2583fce74e3b94dfa9137eb715a0..4d46acfa738f5a7dfb36fe73dd141fa56136087a 100644 --- a/README.md +++ b/README.md @@ -1 +1,14 @@ -[pymolfile] +pymolfile + +Usage example: + +import pymolfile + +molfile = pymolfile.OpenMolfile('test/ala3.pdb') + +print(molfile.topology.structure) +print(molfile.topology.bonds) +print(molfile.topology.angles) + +molfile_traj = molfile.trajectory.iread() +