raw_data/GS00007/data.json

{
    "archetype": {
        "ID": "GS00007",
        "name": "DNeup5Aca2-8DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
        "glycam": "DNeup5Aca2-8DNeup5Gca2-3DGalpb1-4DGlcp",
        "iupac": "Neu5Ac(a2-8)Neu5Gc(a2-3)Gal(b1-4)Glc",
        "iupac_extended": "α-D-Neup5Ac-(2→8)-α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-D-Glc",
        "glytoucan": "G94917JX",
        "wurcs": "WURCS=2.0/4,4,3/[u2122h][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4/a4-b1_b3-c2_c8-d2",
        "glycoct": "RES\n1b:b-dglc-HEX-1:5\n2b:b-dgal-HEX-1:5\n3b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n4s:n-glycolyl\n5b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n6s:n-acetyl\nLIN\n1:1o(4+1)2d\n2:2o(3+2)3d\n3:3d(5+1)4n\n4:3o(8+2)5d\n5:5d(5+1)6n\n",
        "smiles": "O1C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)CO)O3)[C@H]2O)[C@H]1CO",
        "oxford": null,
        "mass": 940.3,
        "motifs": [],
        "termini": [
            "Neu5Ac(a2-8)"
        ],
        "components": {
            "Neu5Ac": 1,
            "Neu5Gc": 1,
            "Gal": 1,
            "Glc": 1
        },
        "composition": {
            "Hex": 2,
            "Neu5Ac": 1,
            "Neu5Gc": 1
        },
        "rot_bonds": 19,
        "hbond_donor": 19,
        "hbond_acceptor": 28,
        "entropy": 10.707702838889599,
        "clusters": {
            "Cluster 0": 31.55,
            "Cluster 1": 24.5,
            "Cluster 2": 16.58,
            "Cluster 3": 14.34,
            "Cluster 4": 13.03
        },
        "coverage_clusters": {
            "Cluster 0": 15.8734,
            "Cluster 1": 14.2611,
            "Cluster 2": 14.2386,
            "Cluster 3": 11.3339,
            "Cluster 4": 8.4167,
            "Cluster 5": 8.2667,
            "Cluster 6": 5.8944,
            "Cluster 7": 4.4371,
            "Cluster 8": 4.2771,
            "Cluster 9": 3.8371,
            "Cluster 10": 3.3347,
            "Cluster 11": 1.8248,
            "Cluster 12": 1.6848,
            "Cluster 13": 1.1699,
            "Cluster 14": 0.6924,
            "Cluster 15": 0.4575
        },
        "silhouette_scores": {
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            "3": 0.3561065795330679,
            "4": 0.4060407130033886,
            "5": 0.3932355431472113,
            "6": 0.37844456367800405,
            "7": 0.38159005899729737,
            "8": 0.37053410852010754
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        "coverage_clusters_per_main": {
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            ],
            "2": [
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                10
            ],
            "3": [
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                5,
                9,
                12,
                14
            ],
            "4": [
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                11,
                13,
                15
            ]
        },
        "pca_variance": {
            "explained_variance_ratio": [
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                0.08029024583929258,
                0.07859610411262942,
                0.06667138304990514,
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                0.034059708292307346,
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                0.019168852549304
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            "cumulative_variance": [
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                0.29915736624098554,
                0.37775347035361495,
                0.4444248534035201,
                0.49413033017990127,
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                0.5781011221440504,
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                0.6207610301770113
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            "n_components": 10
        },
        "length": 2.0,
        "package": "GROMACS",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "150"
    },
    "alpha": {
        "ID": "GS00007",
        "name": "DNeup5Aca2-8DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
        "glycam": "DNeup5Aca2-8DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
        "iupac": "Neu5Ac(a2-8)Neu5Gc(a2-3)Gal(b1-4)Glc(a1-",
        "iupac_extended": "α-D-Neup5Ac-(2→8)-α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-α-D-Glcp-(1→",
        "glytoucan": "G83903NJ",
        "wurcs": "WURCS=2.0/4,4,3/[a2122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4/a4-b1_b3-c2_c8-d2"
    },
    "beta": {
        "ID": "GS00007",
        "name": "DNeup5Aca2-8DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
        "glycam": "DNeup5Aca2-8DNeup5Gca2-3DGalpb1-4DGlcpb1-OH",
        "iupac": "Neu5Ac(a2-8)Neu5Gc(a2-3)Gal(b1-4)Glc(b1-",
        "iupac_extended": "α-D-Neup5Ac-(2→8)-α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-β-D-Glcp-(1→",
        "glytoucan": "G27243GN",
        "wurcs": "WURCS=2.0/4,4,3/[a2122h-1b_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4/a4-b1_b3-c2_c8-d2"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": []
    }
}