.gitignore
.readthedocs.yaml
Makefile
README.md
environment.yml
pyproject.toml
requirements.txt
setup.py
.github/workflows/python-publish.yml
docs/Makefile
docs/make.bat
docs/requirements.txt
docs/images/elaborations_fig_tight.svg
docs/source/conf.py
docs/source/definitions.rst
docs/source/index.rst
docs/source/reaction_constants.rst
docs/source/running_an_example.rst
docs/source/running_on_HPC.rst
docs/source/user_guide.rst
docs/source/_static/css/custom.css
example/run_examples.ipynb
example/syndirella_input_example_automatic.csv
example/syndirella_input_example_manual.csv
example/fragments/A71EV2A_combined.sdf
example/fragments/metadata.csv
example/fragments/templates/Ax0310a_apo-desolv.pdb
example/fragments/templates/Ax0926a_apo-desolv.pdb
example/fragments/templates/Ax1346a_apo-desolv.pdb
hpc/job_list.txt
hpc/prep_csvs_jobs.ipynb
hpc/run_jobs.sh
hpc/scaffolds_354.sdf
hpc/syndirella_master.csv
hpc/template.sh
hpc/jobs/job0.sh
hpc/jobs/job1.sh
hpc/jobs/job2.sh
hpc/jobs/job3.sh
hpc/jobs/job4.sh
hpc/syndirella_input/syndirella_input0.csv
hpc/syndirella_input/syndirella_input1.csv
hpc/syndirella_input/syndirella_input2.csv
hpc/syndirella_input/syndirella_input3.csv
hpc/syndirella_input/syndirella_input4.csv
syndirella/.DS_Store
syndirella/Cobbler.py
syndirella/DatabaseSearch.py
syndirella/Postera.py
syndirella/SMARTSHandler.py
syndirella/__init__.py
syndirella/__main__.py
syndirella/check_inputs.py
syndirella/cli.py
syndirella/cli_defaults.py
syndirella/error.py
syndirella/fairy.py
syndirella/justretroquery.py
syndirella/pipeline.py
syndirella/structure_outputs.py
syndirella/syndirella_input_template.csv
syndirella/syndirella_manual_input_template.csv
syndirella/version.py
syndirella.egg-info/PKG-INFO
syndirella.egg-info/SOURCES.txt
syndirella.egg-info/dependency_links.txt
syndirella.egg-info/entry_points.txt
syndirella.egg-info/not-zip-safe
syndirella.egg-info/requires.txt
syndirella.egg-info/top_level.txt
syndirella/constants/ADDITIONAL_RXN_OPTIONS.json
syndirella/constants/REACTANT_FILTER_CONSTANTS.json
syndirella/constants/RXN_SMIRKS_CONSTANTS.json
syndirella/constants/__init__.py
syndirella/route/CobblerBench.py
syndirella/route/CobblersWorkshop.py
syndirella/route/Library.py
syndirella/route/Reaction.py
syndirella/route/__init__.py
syndirella/slipper/Slipper.py
syndirella/slipper/SlipperFitter.py
syndirella/slipper/__init__.py
syndirella/slipper/_placement_data.py
syndirella/slipper/flatness.py
syndirella/slipper/intra_geometry.py
syndirella/slipper/stats.py
syndirella/slipper/slipper_fitter/.DS_Store
syndirella/slipper/slipper_synthesizer/Labeler.py
syndirella/slipper/slipper_synthesizer/SlipperSynthesizer.py
syndirella/slipper/slipper_synthesizer/__init__.py