{"id":3894,"date":"2024-10-02T15:10:06","date_gmt":"2024-10-02T06:10:06","guid":{"rendered":"https:\/\/bdsl.jbnu.ac.kr\/blog\/?p=3894"},"modified":"2024-10-02T15:10:06","modified_gmt":"2024-10-02T06:10:06","slug":"%eb%8d%b0%ec%9d%b4%ed%84%b0%eb%b2%a0%ec%9d%b4%ec%8a%a4-%ec%82%ac%ec%9a%a9-%ec%8b%a4%ec%8a%b5-chembl","status":"publish","type":"post","link":"https:\/\/bdsl.jbnu.ac.kr\/blog\/%eb%8d%b0%ec%9d%b4%ed%84%b0%eb%b2%a0%ec%9d%b4%ec%8a%a4-%ec%82%ac%ec%9a%a9-%ec%8b%a4%ec%8a%b5-chembl\/","title":{"rendered":"\ub370\uc774\ud130\ubca0\uc774\uc2a4 \uc0ac\uc6a9 \uc2e4\uc2b5 \u2013 ChEMBL"},"content":{"rendered":"\n<pre class=\"wp-block-code\"><code lang=\"python\" class=\"language-python\">import mysql.connector\nimport pandas as pd\nimport seaborn as sns<\/code><\/pre>\n\n\n\n<p class=\"wp-block-paragraph\"><\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"python\" class=\"language-python\">connection = mysql.connector.connect(\n    host='203.254.133.24',\n    user='root',\n    port='8888',\n    password='&lt;\ube44\ubc00\ubc88\ud638>',\n    database='chembl_34'\n)\ncursor = connection.cursor()\n<\/code><\/pre>\n\n\n\n<p class=\"wp-block-paragraph\"><\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"python\" class=\"language-python\">sql = '''SELECT md.chembl_id AS compound_chembl_id,\ncs.canonical_smiles,\nact.standard_type,\nact.standard_value,\nact.standard_units,\ntd.chembl_id AS target_chembl_id,\ntd.organism,   td.pref_name\nFROM target_dictionary td\n  JOIN assays a ON td.tid = a.tid\n  JOIN activities act ON a.assay_id = act.assay_id\n  JOIN molecule_dictionary md ON act.molregno = md.molregno\n  JOIN compound_structures cs ON md.molregno   = cs.molregno\n  JOIN organism_class oc ON td.tax_id = oc.tax_id\n    AND oc.L1 = 'Bacteria' limit 10;'''<\/code><\/pre>\n\n\n\n<p class=\"wp-block-paragraph\"><\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"python\" class=\"language-python\">cursor.execute(sql)\nfor e in cursor.fetchall():\n    print(e)<\/code><\/pre>\n\n\n\n<p class=\"wp-block-paragraph\"><\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"python\" class=\"language-python\">df = pd.read_sql(sql, connection)<\/code><\/pre>\n\n\n\n<p class=\"wp-block-paragraph\"><\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"python\" class=\"language-python\">sql = \"\"\"SELECT DISTINCT\n  m.chembl_id                      AS compound_chembl_id,\n  s.canonical_smiles,\n  r.compound_key,\n  act.standard_type,\n  act.standard_relation,\n  act.standard_value,\n  act.standard_units,\n  act.activity_comment,\n  t.chembl_id                      AS target_chembl_id,\n  t.pref_name                      AS target_name,\n  t.target_type\nFROM compound_structures s\n  RIGHT JOIN molecule_dictionary m ON s.molregno = m.molregno\n  JOIN compound_records r ON m.molregno = r.molregno\n  JOIN docs d ON r.doc_id = d.doc_id\n  JOIN activities act ON r.record_id = act.record_id\n  JOIN assays a ON act.assay_id = a.assay_id\n  JOIN target_dictionary t ON a.tid = t.tid\n  JOIN target_components tc ON t.tid = tc.tid\n  JOIN component_sequences cs ON tc.component_id = cs.component_id\n    AND cs.accession = 'P08172'\n    limit 100;\n    \"\"\"\ndf = pd.read_sql(sql, connection)<\/code><\/pre>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_uag_custom_page_level_css":"","site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"default","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","ast-disable-related-posts":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"set","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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