Code - choderalab/protons

Branch: master(View all)

Name	Lines of code	Maintainability	Test coverage
examples/calibration-explicit/glu.inpcrd
examples/calibration-explicit/glu.pdb
examples/calibration-explicit/glu.prmtop
examples/calibration-explicit/his.cpin
examples/calibration-explicit/his.inpcrd
examples/calibration-explicit/his.pdb
examples/calibration-explicit/his.prmtop
examples/calibration-explicit/leap.log
examples/calibration-explicit/leap.out
examples/calibration-explicit/lys.cpin
examples/calibration-explicit/lys.inpcrd
examples/calibration-explicit/lys.pdb
examples/calibration-explicit/lys.prmtop
examples/calibration-explicit/tyr.cpin
examples/calibration-explicit/tyr.inpcrd
examples/calibration-explicit/tyr.pdb
examples/calibration-explicit/tyr.prmtop
examples/calibrator_eval.py	29	A 0 mins
examples/cli-examples/1D-calibration/1D-checkpoint-0.xml
examples/cli-examples/1D-epik-out.mae
examples/cli-examples/1D-input.mae
examples/cli-examples/1D-output/1D-epik-out.mae
examples/cli-examples/1D-output/1D-h.xml
examples/cli-examples/1D-output/1D-states.mol2
examples/cli-examples/1D-output/1D-vacuum.cif
examples/cli-examples/1D-output/1D-water.cif
examples/cli-examples/1D-output/1D.xml
examples/cli-examples/1D-simulation/1D-checkpoint-0.xml
examples/cli-examples/1D-source.pdb
examples/cli-examples/ligand-setup-from-smiles.json
examples/cli-examples/ligand-setup-with-epik.json
examples/cli-examples/ligand-setup.json
examples/cli-examples/prepare_calibration.json
examples/cli-examples/prepare_calibration_implicit.json
examples/cli-examples/prepare_importance_sampling.json
examples/cli-examples/prepare_simulation.json
examples/cli-examples/prepare_simulation_counterion.json
examples/cli-examples/prepare_systematic_importance_sampling.json
examples/cli-examples/run_calibration-v1.json
examples/cli-examples/run_equilibrium-v1.json
examples/cli-examples/viologen-epik.mae
examples/cli-examples/viologen-epik.mol2
examples/pKas.py	12	A 0 mins
examples/tautomers/bmi.json
examples/tautomers/bmi/input/341660ed-06cd-4e0c-9a60-cf19422b7595-bondfix.mol2
examples/tautomers/bmi/input/341660ed-06cd-4e0c-9a60-cf19422b7595.sdf
examples/tautomers/bmi/input/README
examples/tautomers/bmi/input/bmi.pdb
examples/tautomers/bmi/input/bmi_hydrogen_fixed.mol2
examples/tautomers/bmi/input/bmi_hydrogen_fixed1.mol2