RB-Calculator

repo for DFT/semi-empirical based rotational barrier

What's inside

Name		Name	Last commit message	Last commit date
Latest commit History 3 Commits
test_files		test_files
.gitignore		.gitignore
README.md		README.md
axial_gen.ipynb		axial_gen.ipynb
cal_via_xtb.py		cal_via_xtb.py
calculate_sascore.py		calculate_sascore.py
connect_mol.ipynb		connect_mol.ipynb
edit_gjf.py		edit_gjf.py
extract_xtb_results.ipynb		extract_xtb_results.ipynb
extract_xtb_results.py		extract_xtb_results.py
fragments.csv		fragments.csv
fragments_dict.py		fragments_dict.py
generate_gjf.ipynb		generate_gjf.ipynb
generate_mols.py		generate_mols.py
generate_test_mols.ipynb		generate_test_mols.ipynb
gjf2xyz.sh		gjf2xyz.sh
held-out-chirality.csv		held-out-chirality.csv
mol_gen.py		mol_gen.py
optimize_from_SMILES.py		optimize_from_SMILES.py
optimize_with_xtb.py		optimize_with_xtb.py
parallel_run.sh		parallel_run.sh
parser_mols.ipynb		parser_mols.ipynb
playground.ipynb		playground.ipynb
pyscf_test.ipynb		pyscf_test.ipynb
read_xyz_files.py		read_xyz_files.py
remove_duplicated_mols.py		remove_duplicated_mols.py
run_dft_refine.sh		run_dft_refine.sh
run_dft_refine_parallel.sh		run_dft_refine_parallel.sh
run_dft_refinement.py		run_dft_refinement.py
sampling.py		sampling.py
selected_mols.txt		selected_mols.txt
spilt_dir.py		spilt_dir.py
split_param.sh		split_param.sh
split_sdf_to_xyz.py		split_sdf_to_xyz.py
submit.slurm		submit.slurm
submit_extract.slurm		submit_extract.slurm