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| "glytoucan": "G61394ZF", |
| "wurcs": "WURCS=2.0/5,9,8/[u2122h][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-4-2-5-2-4-4/a4-b1_b3-c1_c3-d1_c4-e1_e3-f1_f3-g1_f4-i1_g2-h1", |
| "glycoct": "RES\n1b:b-dglc-HEX-1:5\n2b:b-dgal-HEX-1:5\n3b:b-dglc-HEX-1:5\n4b:a-lgal-HEX-1:5|6:d\n5b:b-dgal-HEX-1:5\n6b:b-dglc-HEX-1:5\n7s:n-acetyl\n8b:b-dgal-HEX-1:5\n9b:a-lgal-HEX-1:5|6:d\n10b:a-lgal-HEX-1:5|6:d\n11s:sulfate\nLIN\n1:1o(4+1)2d\n2:2o(3+1)3d\n3:3o(3+1)4d\n4:3o(4+1)5d\n5:5o(3+1)6d\n6:6d(2+1)7n\n7:6o(3+1)8d\n8:8o(2+1)9d\n9:6o(4+1)10d\n10:3o(6+1)11n\n", |
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| "oxford": null, |
| "mass": 1590.51, |
| "motifs": [ |
| { |
| "motif": "G00294TN", |
| "motif_label": "Blood group H (type 1)" |
| }, |
| { |
| "motif": "G39211DH", |
| "motif_label": "Lewis b" |
| }, |
| { |
| "motif": "G39211DH", |
| "motif_label": "Leb" |
| } |
| ], |
| "termini": [ |
| "Fuc(a1-3)", |
| "Fuc(a1-2)", |
| "Fuc(a1-4)" |
| ], |
| "components": { |
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| "Gal": 3, |
| "GlcNAc": 1, |
| "GlcNAc6S": 1, |
| "Glc": 1 |
| }, |
| "composition": { |
| "Hex": 4, |
| "HexNAc": 2, |
| "dHex": 3, |
| "S": 1 |
| }, |
| "rot_bonds": 26, |
| "hbond_donor": 26, |
| "hbond_acceptor": 46, |
| "entropy": 13.377984528091357, |
| "clusters": { |
| "Cluster 0": 34.36, |
| "Cluster 1": 23.09, |
| "Cluster 2": 21.74, |
| "Cluster 3": 14.26, |
| "Cluster 4": 6.54 |
| }, |
| "coverage_clusters": { |
| "Cluster 0": 17.7482, |
| "Cluster 1": 14.6352, |
| "Cluster 2": 13.8453, |
| "Cluster 3": 13.112, |
| "Cluster 4": 8.9658, |
| "Cluster 5": 8.4625, |
| "Cluster 6": 7.0093, |
| "Cluster 7": 5.9494, |
| "Cluster 8": 1.7532, |
| "Cluster 9": 1.5898, |
| "Cluster 10": 1.4165, |
| "Cluster 11": 1.1865, |
| "Cluster 12": 1.0332, |
| "Cluster 13": 0.8333, |
| "Cluster 14": 0.6699, |
| "Cluster 15": 0.4466, |
| "Cluster 16": 0.3266, |
| "Cluster 17": 0.2433, |
| "Cluster 18": 0.2266, |
| "Cluster 19": 0.12, |
| "Cluster 20": 0.11, |
| "Cluster 21": 0.1, |
| "Cluster 22": 0.07, |
| "Cluster 23": 0.0667, |
| "Cluster 24": 0.04, |
| "Cluster 25": 0.0233, |
| "Cluster 26": 0.0167 |
| }, |
| "silhouette_scores": { |
| "2": 0.31947137685110927, |
| "3": 0.2204656915781557, |
| "4": 0.15310754686312772, |
| "5": 0.24760486038675317, |
| "6": 0.22662620431314437, |
| "7": 0.20869435454561475, |
| "8": 0.19563608597323823 |
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| "coverage_clusters_per_main": { |
| "0": [ |
| 5, |
| 9, |
| 14, |
| 16, |
| 20, |
| 22, |
| 25 |
| ], |
| "1": [ |
| 1, |
| 2, |
| 3, |
| 15, |
| 24 |
| ], |
| "2": [ |
| 8, |
| 12 |
| ], |
| "3": [ |
| 7, |
| 10, |
| 13, |
| 19 |
| ], |
| "4": [ |
| 0, |
| 4, |
| 6, |
| 11, |
| 17, |
| 18, |
| 21, |
| 23, |
| 26 |
| ] |
| }, |
| "pca_variance": { |
| "explained_variance_ratio": [ |
| 0.15490520573200156, |
| 0.08602737427652038, |
| 0.06648969901964537, |
| 0.0618676998261386, |
| 0.04925858255475334, |
| 0.03304207921880968, |
| 0.02918867704613097, |
| 0.025292467870604834, |
| 0.022475505829264594, |
| 0.021997919784492094 |
| ], |
| "cumulative_variance": [ |
| 0.15490520573200156, |
| 0.24093258000852194, |
| 0.3074222790281673, |
| 0.3692899788543059, |
| 0.41854856140905927, |
| 0.45159064062786897, |
| 0.48077931767399995, |
| 0.5060717855446047, |
| 0.5285472913738694, |
| 0.5505452111583614 |
| ], |
| "n_components": 10 |
| }, |
| "length": 1.5, |
| "package": "GROMACS", |
| "forcefield": "GLYCAM_06j", |
| "temperature": 300.0, |
| "pressure": 1.0, |
| "salt": "150" |
| }, |
| "alpha": { |
| "ID": "GS00044", |
| "name": "LFucpa1-2DGalpb1-3[LFucpa1-4]DGlcpNAcb1-3DGalpb1-4[LFucpa1-3]DGlcpNAc[6S]b1-3DGalpb1-4DGlcpa1-OH", |
| "glycam": "LFucpa1-2DGalpb1-3[LFucpa1-4]DGlcpNAcb1-3DGalpb1-4[LFucpa1-3]DGlcpNAc[6S]b1-3DGalpb1-4DGlcpa1-OH", |
| "iupac": "Fuc(a1-2)Gal(b1-3)[Fuc(a1-4)]GlcNAc(b1-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc6S(b1-3)Gal(b1-4)Glc(a1-", |
| "iupac_extended": "α-L-Fucp-(1→2)-β-D-Galp-(1→3)[α-L-Fucp-(1→4)]-β-D-GlcpNAc-(1→3)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc6S-(1→3)-β-D-Galp-(1→4)-α-D-Glcp-(1→", |
| "glytoucan": "G71880TG", |
| "wurcs": "WURCS=2.0/5,9,8/[a2122h-1a_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-4-2-5-2-4-4/a4-b1_b3-c1_c3-d1_c4-e1_e3-f1_f3-g1_f4-i1_g2-h1" |
| }, |
| "beta": { |
| "ID": "GS00044", |
| "name": "LFucpa1-2DGalpb1-3[LFucpa1-4]DGlcpNAcb1-3DGalpb1-4[LFucpa1-3]DGlcpNAc[6S]b1-3DGalpb1-4DGlcpa1-OH", |
| "glycam": "LFucpa1-2DGalpb1-3[LFucpa1-4]DGlcpNAcb1-3DGalpb1-4[LFucpa1-3]DGlcpNAc[6S]b1-3DGalpb1-4DGlcpb1-OH", |
| "iupac": "Fuc(a1-2)Gal(b1-3)[Fuc(a1-4)]GlcNAc(b1-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc6S(b1-3)Gal(b1-4)Glc(b1-", |
| "iupac_extended": "α-L-Fucp-(1→2)-β-D-Galp-(1→3)[α-L-Fucp-(1→4)]-β-D-GlcpNAc-(1→3)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc6S-(1→3)-β-D-Galp-(1→4)-β-D-Glcp-(1→", |
| "glytoucan": "G27399KC", |
| "wurcs": "WURCS=2.0/5,9,8/[a2122h-1b_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-4-2-5-2-4-4/a4-b1_b3-c1_c3-d1_c4-e1_e3-f1_f3-g1_f4-i1_g2-h1" |
| }, |
| "search_meta": { |
| "common_names": [], |
| "description": "", |
| "keywords": [] |
| } |
| } |
