.coveragerc
.gitignore
.gitmodules
.readthedocs.yml
LICENSE.md
Makefile
README.md
environment.yml
pytest.ini
setup.py
.conda/release/meta.yaml
.github/PULL_REQUEST_TEMPLATE.md
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RDMC.egg-info/PKG-INFO
RDMC.egg-info/SOURCES.txt
RDMC.egg-info/dependency_links.txt
RDMC.egg-info/requires.txt
RDMC.egg-info/top_level.txt
docs/Makefile
docs/make.bat
docs/source/conf.py
docs/source/index.rst
docs/source/_static/GitHub_icon.svg
docs/source/_static/Google_Scholar_icon.svg
docs/source/_static/LinkedIn_icon.svg
docs/source/_static/RDMC_icon.svg
docs/source/_static/RDMC_icon_simple_240x240.png
docs/source/_static/custom.css
docs/source/reference/cite.rst
docs/source/reference/conf.rst
docs/source/reference/credits.rst
docs/source/reference/fix.rst
docs/source/reference/forcefield.rst
docs/source/reference/license.rst
docs/source/reference/mol.rst
docs/source/reference/mol_compare.rst
docs/source/reference/rdmc.rst
docs/source/reference/reaction.rst
docs/source/reference/ts.rst
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docs/source/reference/view.rst
docs/source/reference/conformer_generation/index.rst
docs/source/reference/conformer_generation/utils.rst
docs/source/reference/conformer_generation/embedding_geometries/align.rst
docs/source/reference/conformer_generation/embedding_geometries/embedders.rst
docs/source/reference/conformer_generation/embedding_geometries/index.rst
docs/source/reference/conformer_generation/embedding_geometries/ts_guessers.rst
docs/source/reference/conformer_generation/geometry_optimization/index.rst
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docs/source/reference/conformer_generation/postprocessing/index.rst
docs/source/reference/conformer_generation/postprocessing/pruners.rst
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docs/source/reference/conformer_generation/postprocessing/ts_verifiers.rst
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docs/source/reference/conformer_generation/workflow/generators.rst
docs/source/reference/conformer_generation/workflow/index.rst
docs/source/reference/conformer_generation/workflow/metrics.rst
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docs/source/reference/conformer_generation/workflow/ts_generators.rst
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docs/source/reference/external/inpwriter/qchem.rst
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docs/source/reference/external/logparser/gaussian.rst
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ipython/Generate Atommapped SMILES.ipynb
ipython/Handle molecule with XYZ.ipynb
ipython/QM Parser Demo 1 - Built-in Parser.ipynb
ipython/QM Parser Demo 2 - General Parser.ipynb
ipython/RDKitMol + ForceField.ipynb
ipython/TS Conformer Generation[WIP].ipynb
ipython/TS-GCN+RDMC_v1.ipynb
ipython/TS-GCN+RDMC_v2.ipynb
ipython/TS-GCN+RDMC_v3.ipynb
ipython/TS-GCN+RDMC_v4.ipynb
ipython/TS-GCN+RDMC_v5.ipynb
ipython/Well Conformer Generation[WIP].ipynb
ipython/develop_ts_screener.ipynb
ipython/stochastic_conf_pipeline_LP.ipynb
ipython/ts_generation_pipeline_LP.ipynb
ipython/data/irc.out
ipython/data/psi4-freq.out
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ipython/data/scan.out
ipython/data/ts-cbsqb3.out
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rdmc/__init__.py
rdmc/conf.py
rdmc/featurizer.py
rdmc/fix.py
rdmc/forcefield.py
rdmc/mol.py
rdmc/mol_compare.py
rdmc/plotter.py
rdmc/reaction.py
rdmc/ts.py
rdmc/utils.py
rdmc/view.py
rdmc/conformer_generation/__init__.py
rdmc/conformer_generation/align.py
rdmc/conformer_generation/embedders.py
rdmc/conformer_generation/generators.py
rdmc/conformer_generation/metrics.py
rdmc/conformer_generation/optimizers.py
rdmc/conformer_generation/pruners.py
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rdmc/conformer_generation/solvation.py
rdmc/conformer_generation/ts_generators.py
rdmc/conformer_generation/ts_guessers.py
rdmc/conformer_generation/ts_optimizers.py
rdmc/conformer_generation/ts_verifiers.py
rdmc/conformer_generation/utils.py
rdmc/conformer_generation/verifiers.py
rdmc/external/__init__.py
rdmc/external/networkx_mol.py
rdmc/external/rmg.py
rdmc/external/sella.py
rdmc/external/xyz2mol.py
rdmc/external/GeoMol/__init__.py
rdmc/external/GeoMol/generate_confs.py
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rdmc/external/GeoMol/train.py
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rdmc/external/inpwriter/gaussian.py
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rdmc/external/logparser/orca.py
rdmc/external/logparser/qchem.py
rdmc/external/logparser/utils.py
rdmc/external/xtb_tools/__init__.py
rdmc/external/xtb_tools/crest.py
rdmc/external/xtb_tools/opt.py
rdmc/external/xtb_tools/ts_path.inp
rdmc/external/xtb_tools/utils.py
rdmc/external/xtb_tools/xtb_gaussian.pl
rdmc/mathlib/__init__.py
rdmc/mathlib/curvefit.py
rdmc/mathlib/geom.py
rdmc/mathlib/greedymin.py
rdmc/resonance/__init__.py
rdmc/resonance/resonance.py
test/__init__.py
test/test_fingerprint.py
test/test_fix.py
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