Nov 18, 2025 14:46 feat: drop amyloid structures 14:35 feat: update sampling and folding stability files Sampling now contains the same structures as folding stability. The
folder structure of folding stability has also been updated to match
that of sampling in order to stress the fact that they are the same
files. The structures contained are now:
- Chignolin 1uao
- Amyloid Beta 1ba6
- Trp cage 2jof Nov 6, 2025 15:12 Upload sampling.zip Oct 10, 2025 11:52 Upload nudged_elastic_band.zip (#12 ) lcolonn +1: leonwehrhan - Upload nudged_elastic_band.zip (91b7360c25ed15bc671abc74934f87029f4e22dd)
Co-authored-by: Leon Wehrhan <leonwehrhan@users.noreply.huggingface.co> 11:52 Upload bond_length_distribution.zip (#14 ) lcolonn +1: leonwehrhan - Upload bond_length_distribution.zip (eccb1d49a2cc6e564b62c246059ff7411a1670aa)
Co-authored-by: Leon Wehrhan <leonwehrhan@users.noreply.huggingface.co> Oct 6, 2025 10:04 Upload folding_stability.zip (#10 ) chrbrunk +1: leonwehrhan - Upload folding_stability.zip (f8ae5829f52d0f990b3dfe932f69c042df26fd45)
Co-authored-by: Leon Wehrhan <leonwehrhan@users.noreply.huggingface.co> 10:04 Upload stability.zip (#11 ) chrbrunk +1: leonwehrhan - Upload stability.zip (c72fcf54a7f4158e4ff22cf31117d53dcfe493d8)
Co-authored-by: Leon Wehrhan <leonwehrhan@users.noreply.huggingface.co> 10:03 Upload bond length, ring planarity and small molecule minimization (#13 ) chrbrunk +1: leonwehrhan - Upload bond length, ring planarity and small molecule minimization (f65c90f8830097b2e92f25f48916d094d71c4ef7)
Co-authored-by: Leon Wehrhan <leonwehrhan@users.noreply.huggingface.co> Sep 15, 2025 10:22 Upload tautomers.zip 10:20 Upload tautomers.zip 09:56 Upload sampling.zip (#6 ) lcolonn +1: leonwehrhan - Upload sampling.zip (3fea65af6e3e42414d74df061e3320d06be78cde)
Co-authored-by: Leon Wehrhan <leonwehrhan@users.noreply.huggingface.co> Sep 12, 2025 14:40 Upload noncovalent_interactions.zip Sep 2, 2025 14:01 Upload scaling.zip Aug 28, 2025 11:59 Upload stability.zip Aug 25, 2025 15:12 Upload reactivity.zip Aug 13, 2025 15:18 Upload solvent_radial_distribution.zip Aug 12, 2025 14:11 Upload water_radial_distribution.zip Aug 11, 2025 08:35 Upload bond_length_distribution.zip Aug 7, 2025 12:51 Upload noncovalent_interactions.zip (#5 ) chrbrunk +1: leonwehrhan - Upload noncovalent_interactions.zip (256c1cf8d20ce12cf1bf22c883b9161ec9b12abc)
Co-authored-by: Leon Wehrhan <leonwehrhan@users.noreply.huggingface.co> 12:11 Upload folding_stability.zip 12:07 Upload folding_stability.zip 12:06 Delete folding.zip Aug 5, 2025 16:12 Update small_mole_min.zip 15:34 Upload small_molecule_minimization.zip Aug 4, 2025 15:42 Upload folding.zip 14:27 Upload ring_planarity.zip 12:06 Upload folding.zip Aug 1, 2025 14:33 Upload tautomers.zip 13:24 Upload tautomers.zip Jul 31, 2025 13:28 Upload dihedral_scan.zip 13:27 Delete dihedral_scan.zip 13:16 Upload conformer_selection.zip 13:16 Delete conformer_selection.zip Jul 30, 2025 14:02 Upload dihedral_scan.zip Jul 29, 2025 16:22 Rename small_molecule_conformer_selection.zip to conformer_selection.zip 15:35 Upload dihedral_scan.zip (#4 ) chrbrunk +1: lcolonn - Upload dihedral_scan.zip (65eb409ca8311898f6a263d0dbac966d07213d9b)
Co-authored-by: Lucien Walewski <lcolonn@users.noreply.huggingface.co> 15:35 Create README.md (#3 ) chrbrunk +1: lcolonn - Create README.md (2ae2ad61d1e4d5a75d60b42b58422843b5d1327b)
Co-authored-by: Lucien Walewski <lcolonn@users.noreply.huggingface.co> Jul 16, 2025 12:55 Upload small_molecule_conformer_selection.zip Jul 15, 2025 12:33 Upload small_molecule_conformer_selection.zip 12:28 initial commit 
