{
    "bcoid": "GLY_000289",
    "title": "Glycan Sequences InChI",
    "description": "The dataset provides the sequences in InChI format and InChI key for the associated glycans (GlyTouCan ...",
    "filename_list": "glycan_sequences_inchi.csv",
    "filename": "glycan_sequences_inchi.csv",
    "filetype": "csv",
    "categories": {
        "molecule": [
            "Glycan"
        ],
        "tag": [
            "InChI Sequence format"
        ],
        "status": [
            "Reviewed"
        ],
        "file_type": [
            "csv"
        ],
        "scope": [
            "internal"
        ],
        "species": [
            "Homo sapiens",
            "Mus musculus",
            "Rattus norvegicus",
            "Rattus",
            "Saccharomyces cerevisiae",
            "Drosophila melanogaster",
            "Severe acute respiratory syndrome coronavirus 2",
            "Dictyostelium discoideum",
            "Sus scrofa",
            "Sus scrofa domesticus"
        ]
    },
    "minitable": {
        "content": [
            [
                "G23980IF...",
                "InChI=1S/C12..."
            ],
            [
                "G38776RF...",
                "InChI=1S/C6H..."
            ]
        ],
        "headers": [
            "glytoucan_ac...",
            "sequence_inc..."
        ],
        "colwidth": [
            "40%",
            "20%"
        ]
    },
    "sampledata": {
        "type": "table",
        "data": [
            [
                {
                    "type": "string",
                    "label": "glytoucan_ac"
                },
                {
                    "type": "string",
                    "label": "sequence_inchi"
                },
                {
                    "type": "string",
                    "label": "inchi_key"
                }
            ],
            [
                "G23980IF",
                "InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)",
                "ITPHOIFCAFNCLL-UHFFFAOYSA-N"
            ],
            [
                "G38776RF",
                "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2",
                "WQZGKKKJIJFFOK-UHFFFAOYSA-N"
            ]
        ]
    },
    "readme": "Name\n   - Glycan Sequences InChI\n\nVersion\n   - v-2.8.1\n\nCreated on\n  - 2019-11-13T16:26:03.109539\n\nModified on\n   - 2024-05-17T11:23:55.142Z\n\nCreated by\n   - Jeet Vora [jeetvora@gwu.edu], Robel Kahsay [rykahsay@gwu.edu], Karina Martinez [karinamartinez@gwu.edu], Luke Johnson [luke.johnson@email.gwu.edu], Urnisha Bhuiyan [sbhuiyan28@email.gwu.edu], Cyrus Au-Yeung [cyruschauyeung@gwu.edu], Kate Warner [k.warner1@gwu.edu]\n\nAuthors\n   - \n\nChecksum\n   - \n\nUsability Domain\n   - The dataset provides the sequences in InChI format and InChI key for the associated glycans (GlyTouCan Accession) based on the GlyTouCan to PubChem CID mapping dataset (https://data.glygen.org/GLY_000305). The listed GlyTouCan Accessions are derived from the GlyTouCan accession master list (https://data.glygen.org/GLY_000281). InChI sequences and keys are retrieved from the PubChem ftp site (ftp://ftp.ncbi.nlm.nih.gov/pubchem/Compound/CURRENT-Full/SDF/).\n\nDescription Domain\n   Keywords\n   - Glycan\n   - GlyTouCan Accession\n   - InChI\n   - PubChem\n\n   Pipeline Steps\n   - Step-1: The GlyTouCan to PubChem CID mapping file was used download sdf PubChem compound files from the PubChem CID ftp site. Python scripts were used to extract the values for headers-<PUBCHEM_COMPOUND_CID> , <PUBCHEM_IUPAC_INCHI>, <PUBCHEM_IUPAC_INCHIKEY>  from the sdf files to generate the final output file.\n   - Step-2: \n   - Step-3: \n   - Step-4: \n   - Step-5: \n\nExecution Domain\n   Scripts   - https://github.com/glygener/glygen-backend-integration/blob/master/dataset-maker/make-species-agnostic-dataset.py\n\n\n   Software Prerequisites\n      Name: Python\n      Version: 2.7.5\n      URI: https://www.python.org/download/releases/2.7.5/\n\nI/O Domain\n   Input Subdomain\n      Name: glycan_masterlist.csv\n      URI: https:/data.glygen.org/ln2releases/data/v-2.8.1/reviewed/glycan_masterlist.csv\n      Name: glycan_xref_pubchem.csv\n      URI: https:/data.glygen.org/ln2releases/data/v-2.8.1/reviewed/glycan_xref_pubchem.csv\n      Name: CID-InChI-Key.gz\n      URI: https:/data.glygen.org/ln2downloads/pubchem/compound/archive/CID-InChI-Key.gz\n   Output Subdomain\n      Name: glycan_sequences_inchi.csv\n      URI: https:/data.glygen.org/ln2releases/data/v-2.8.1/reviewed/glycan_sequences_inchi.csv\n      Name: glycan_sequences_inchi.stat.csv\n      URI: https:/data.glygen.org/ln2releases/data/v-2.8.1/reviewed/glycan_sequences_inchi.stat.csv\n\nFields\n      Name: \"glytoucan_ac\"\n     Description: \"Unique accession assigned to the registered glycan structure in GlyTouCan database\"\n      Unique Values: \"14790\"\n      Name: \"sequence_inchi\"\n     Description: \"Glycan sequence in a InCHI format\"\n      Unique Values: \"14787\"\n      Name: \"inchi_key\"\n     Description: \"InCHI key associated with the glycan\"\n      Unique Values: \"14787\"",
    "downloadurl": "/ln2data/releases/data/v-2.8.1/reviewed/glycan_sequences_inchi.csv"
}