Commit 9b0ebf69 authored by jdurrant's avatar jdurrant
Browse files

Update to python example.

parent 22dfddfa
......@@ -29,3 +29,7 @@ make_zip_files_for_releases.sh
releases
python/binana/_test/output
cli_example_output
ligand_receptor_output.csv
ligand_receptor_output.json
test.pdb
......@@ -50,23 +50,6 @@ Be sure to compress javascript
MAke sure not javascript is external.
DOCUMENTATION:
1. Halogen bonds mention in all documentation?
2. METAL_COORDINATION_CUTOFF. Get into web app (DONE), documentation,
parameters, etc.
3. Make sure all documentation/examples account for get_all_interactions
(updated for metal coordination, halogen bonds)
4. Make sure output_csv parameter documented.
hydrogen_halogen_bond_angle_cutoff
halogen_bond_dist_cutoff
metal_coordination_dist_cutoff
output_csv
(COMMAND_LINE_USE updated)
Clean up examples directory
Tests both python2 and python3
......
......@@ -4,7 +4,4 @@
python3 ../run_binana.py -receptor receptor.pdbqt -ligand ligand.pdbqt -output_file test.pdb
python3 ../run_binana.py -receptor receptor.pdbqt -ligand ligand.pdbqt -output_dir ./cli_example_output/
python3 ../run_binana.py -receptor receptor.pdbqt -ligand ligand.pdbqt -output_json ligand_receptor_output.json
python3 ../run_binana.py -receptor metal_coordination/recep_no_zn.pdb -ligand metal_coordination/Zn_lig.pdb -output_dir ./cli_example_output/
python3 ../run_binana.py -receptor ~/Downloads/binana_examples/metal/2M30.pdb -ligand ~/Downloads/binana_examples/metal/lig.pdb -output_dir ./cli_example_output/
python3 ../run_binana.py -receptor receptor.pdbqt -ligand ligand.pdbqt -output_csv ligand_receptor_output.csv
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