| { |
| "archetype": { |
| "ID": "GS00037", |
| "name": "LFucpa1-2DGalpb1-OH", |
| "glycam": "LFucpa1-2DGalp", |
| "iupac": "Fuc(a1-2)Gal", |
| "iupac_extended": "α-L-Fucp-(1→2)-D-Gal", |
| "glytoucan": "G67189MD", |
| "wurcs": "WURCS=2.0/2,2,1/[u2112h][a1221m-1a_1-5]/1-2/a2-b1", |
| "glycoct": "RES\n1b:b-dgal-HEX-1:5\n2b:a-lgal-HEX-1:5|6:d\nLIN\n1:1o(2+1)2d\n", |
| "smiles": "O1C(O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1CO", |
| "oxford": null, |
| "mass": 326.12, |
| "motifs": [], |
| "termini": [ |
| "Fuc(a1-2)" |
| ], |
| "components": { |
| "Fuc": 1, |
| "Gal": 1 |
| }, |
| "composition": { |
| "Hex": 1, |
| "dHex": 1 |
| }, |
| "rot_bonds": 3, |
| "hbond_donor": 7, |
| "hbond_acceptor": 10, |
| "entropy": 8.459332314646684, |
| "clusters": { |
| "Cluster 0": 44.23, |
| "Cluster 1": 26.63, |
| "Cluster 2": 21.45, |
| "Cluster 3": 5.13, |
| "Cluster 4": 2.56 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 78.6988, |
| "Cluster 1": 9.1658, |
| "Cluster 2": 4.4262, |
| "Cluster 3": 2.9397, |
| "Cluster 4": 1.3899, |
| "Cluster 5": 1.1299, |
| "Cluster 6": 0.8532, |
| "Cluster 7": 0.8399, |
| "Cluster 8": 0.4366, |
| "Cluster 9": 0.12 |
| }, |
| "silhouette_scores": { |
| "2": 0.3862947860551923, |
| "3": 0.4690649969574058, |
| "4": 0.25158105039067313, |
| "5": 0.2569762255609438, |
| "6": 0.22840395127517238, |
| "7": 0.22499215014521146, |
| "8": 0.23760727502016524 |
| }, |
| "coverage_clusters_per_main": { |
| "0": [ |
| 6 |
| ], |
| "1": [ |
| 0 |
| ], |
| "2": [ |
| 1, |
| 3 |
| ], |
| "3": [ |
| 2, |
| 5, |
| 8 |
| ], |
| "4": [ |
| 4, |
| 7, |
| 9 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.1478222322579091, |
| 0.09878288665676692, |
| 0.08378815719825548, |
| 0.06316064070752199, |
| 0.03486109421877747, |
| 0.03344432101619095, |
| 0.02904480360468417, |
| 0.0254180892133442, |
| 0.02442250796788225, |
| 0.02391182159504959 |
| ], |
| "cumulative_variance": [ |
| 0.1478222322579091, |
| 0.246605118914676, |
| 0.3303932761129315, |
| 0.3935539168204535, |
| 0.42841501103923096, |
| 0.4618593320554219, |
| 0.49090413566010604, |
| 0.5163222248734503, |
| 0.5407447328413325, |
| 0.5646565544363821 |
| ], |
| "n_components": 10 |
| }, |
| "length": 1.5, |
| "package": "GROMACS", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "150" |
| }, |
| "alpha": { |
| "ID": "GS00037", |
| "name": "LFucpa1-2DGalpb1-OH", |
| "glycam": "LFucpa1-2DGalpa1-OH", |
| "iupac": "Fuc(a1-2)Gal(a1-", |
| "iupac_extended": "α-L-Fucp-(1→2)-α-D-Galp-(1→", |
| "glytoucan": "G37862DQ", |
| "wurcs": "WURCS=2.0/2,2,1/[a2112h-1a_1-5][a1221m-1a_1-5]/1-2/a2-b1" |
| }, |
| "beta": { |
| "ID": "GS00037", |
| "name": "LFucpa1-2DGalpb1-OH", |
| "glycam": "LFucpa1-2DGalpb1-OH", |
| "iupac": "Fuc(a1-2)Gal(b1-", |
| "iupac_extended": "α-L-Fucp-(1→2)-β-D-Galp-(1→", |
| "glytoucan": "G00068MO", |
| "wurcs": "WURCS=2.0/2,2,1/[a2112h-1b_1-5][a1221m-1a_1-5]/1-2/a2-b1" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [] |
| } |
| } |
