Code - choderalab/protons

Branch: master(View all)

Name	Lines of code	Maintainability	Test coverage
examples/calibration-explicit/glu.prmtop
examples/calibration-explicit/leap.out
examples/calibration-explicit/tyr.prmtop
examples/HEWL example/tleap.out
examples/cli-examples/ligand-setup-from-smiles.json
examples/cli-examples/1D-input.mae
examples/Ligand example/imidazole-explicit.sys.xml
protons/app/data/Amber_input_files/aminont10.lib
protons/app/data/Amber_input_files/ions/raw_ions_tip3p.xml
protons/app/data/Amber_input_files/frcmod.protonated_nucleic
benchmarks/dhfr-implicit/pot_energies_cache.txt
benchmarks/ldha-explicit/tleap.in
benchmarks/ldha-implicit/callgraph.dot.ps
benchmarks/ldha-implicit/1I10_constph.pdb
readthedocs.yml
examples/tautomers/bmi/input/bmi_tautomer_set.mol2
examples/calibration-explicit/asp.pdb
examples/HEWL example/fix-names-and-delete-hydrogen.sh
examples/Ligand example/imidazole-explicit.state.xml
benchmarks/dhfr-implicit/benchmark_cache.prof
benchmarks/histidine-implicit/autocorrelation.txt
benchmarks/ldha-explicit/complex.prmtop
benchmarks/dhfr-explicit/min.pdb
benchmarks/dhfr-explicit/autocorrelation.txt
benchmarks/dhfr-explicit/callgraph.dot
devtools/conda-recipe/build.sh
docs/modules/calibration.rst
examples/calibration-explicit/leap.log
examples/calibration-explicit/asp.cpin
examples/cli-examples/run_calibration-v1.json
protons/app/data/Amber_input_files/parm10.dat
benchmarks/dhfr-implicit/benchmark_cache.png
benchmarks/dhfr-implicit/callgraph.dot
benchmarks/dhfr-implicit/benchmark.prof
benchmarks/notes.md
benchmarks/histidine-implicit/benchmark_cache.prof
benchmarks/ldha-implicit/complex.pdb
benchmarks/dhfr-explicit/benchmark.png
references/J. Mol. Biol. 2007 Czodrowski.pdf
examples/tautomers/bmi/input/README
.gitignore
examples/tautomers/bmi/input/bmi_hydrogen_fixed1.mol2
examples/tautomers/tautomers.ipynb
examples/calibration-explicit/glu.pdb
examples/calibration-explicit/tyr.pdb
examples/cli-examples/1D-source.pdb
examples/calibration-explicit/his.inpcrd
examples/cli-examples/1D-output/1D-epik-out.mae
benchmarks/abl-implicit/complex.prmtop
examples/amber-example/Run.cnstph