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25.8 MB

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History: 41 commits

lcolonn's picture

feat: add folmsbee to conformer selection (#17)

f16cc7b 1 day ago

.gitattributes

2.46 kB
initial commit 10 months ago
README.md

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Create README.md (#3) 10 months ago
bond_length_distribution.zip
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Upload bond_length_distribution.zip (#14) 7 months ago
conformer_selection.zip
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feat: add folmsbee to conformer selection (#17) 1 day ago
dihedral_scan.zip
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Upload dihedral_scan.zip 10 months ago
folding_stability.zip
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update-biomolecules (#15) 6 months ago
noncovalent_interactions.zip
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Upload noncovalent_interactions.zip 8 months ago
nudged_elastic_band.zip
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Upload nudged_elastic_band.zip (#12) 7 months ago
reactivity.zip
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Upload reactivity.zip 9 months ago
reference_geometry_stability.zip
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feat: rename small molecule minimization -> reference geometry stability 6 months ago
ring_planarity.zip
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Upload bond length, ring planarity and small molecule minimization (#13) 8 months ago
sampling.zip
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update-biomolecules (#15) 6 months ago
scaling.zip
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solvent_radial_distribution.zip
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stability.zip
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Upload stability.zip (#11) 8 months ago
tautomers.zip
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water_radial_distribution.zip
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