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cclib
rdf
.gitignore
3ZJE.pdb
README.md
benzene.mol
cldp-il.ff
cry.gro
ener.edr
mol.cml
naclwater.gro
pdb1g8p.ent
sulphoxide.xyz
tink.xyz
tink2.xyz
trajout.xtc
water.gro

README.md

chemlab-testdata

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