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SDFParser example Cypher outputs

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Figshare2018-05-10 更新2026-04-08 收录
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SDF parser SDF to Cypher outputs<br><br><b>Used databases</b>* ChEBI complete 3star (ftp://ftp.ebi.ac.uk/pub/databases/chebi/SDF/ChEBI_complete_3star.sdf.gz; downloaded: 2018-05-04; first 4000 compounds)* DrugBank Open Structures (https://www.drugbank.ca/releases/5-1-0/downloads/all-open-structures; version: 5.1.0, released: 2018-04-02; first 7000 compounds)<br><b>Output variants</b><br>| Output variant | Parser additional options || :------------: | :-----------------------: || 1. | - || 2. | `-p` || 3. | `-u` || 4. | `-up` |<br>1. `ChEBI_complete_3star_4000.cypher` and `drugbank_open_structures_7000.cypher` - standard SDF to Cypher,2. `ChEBI_complete_3star_4000-p.cypher` and `drugbank_open_structures_7000-p.cypher` - standard SDF with added additional periodic table data to atoms,3. `ChEBI_complete_3star_4000-u.cypher` and `drugbank_open_structures_7000-u.cypher` - standard SDF with `-u` parser option enabled (try to generate full database URLs instead of IDs),4. `ChEBI_complete_3star_4000-up.cypher` and `drugbank_open_structures_7000-up.cypher` - standard SDF with added additional periodic table data to atoms and `-u` parser option enabled (try to generate full database URLs instead of IDs).
提供机构:
Łukasz Szeremeta
创建时间:
2018-05-10
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