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use KRR (FCHL) to filter conformers for duplicates

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Name		Name	Last commit message	Last commit date
Latest commit History 7 Commits
xyz		xyz
README.md		README.md
fchl19.py		fchl19.py
one_mol.txt		one_mol.txt
one_mol_60.txt		one_mol_60.txt

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similarity_check

use KRR (FCHL) to filter conformers for duplicates

requirements: QMLcode, ASE

./fchl19.py one_mol.txt

prints duplicates to the standard output

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use KRR (FCHL) to filter conformers for duplicates

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