{"id":13115,"date":"2023-12-31T04:51:23","date_gmt":"2023-12-31T04:51:23","guid":{"rendered":"\/?p=13115"},"modified":"2023-12-31T04:52:48","modified_gmt":"2023-12-31T04:52:48","slug":"chemical-formats-and-sharing-chemical-data-and-tools","status":"publish","type":"post","link":"\/?p=13115","title":{"rendered":"Chemical Formats and sharing chemical data and tools"},"content":{"rendered":"<p>Looking at https:\/\/hmdb.ca\/metabolites?utf8=%E2%9C%93&amp;filter=true&amp;urine=1&amp;filter=true<\/p>\n<p>All of them, one example<br \/>\nhttps:\/\/hmdb.ca\/metabolites\/HMDB0000016<\/p>\n<p>All the links under &#8220;Alternative Parents&#8221; go to &#8220;502 Bad Gateway nginx&#8221;<\/p>\n<p>Looks like everything under &#8220;Chemical Taxonomy&#8221; are 502 as well<\/p>\n<p>pdb and 3D pdb, sdf and 3D sdf, mol and 3D mol all are being given the same extension. I was saving the names as &#8220;PDB for&#8221; and &#8220;3D PDB for&#8221; in the name. You could say .3D_pdb or .3D_sdf or .3D_pdb.<\/p>\n<p>In the 3D files it would be nice if you added the SMILES and InChi descriptors.<\/p>\n<p>Richard Collins, The Internet Foundation<\/p>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Looking at https:\/\/hmdb.ca\/metabolites?utf8=%E2%9C%93&amp;filter=true&amp;urine=1&amp;filter=true All of them, one example https:\/\/hmdb.ca\/metabolites\/HMDB0000016 All the links under &#8220;Alternative Parents&#8221; go to &#8220;502 Bad Gateway nginx&#8221; Looks like everything under &#8220;Chemical Taxonomy&#8221; are 502 as well pdb and 3D pdb, sdf and 3D sdf, mol and 3D mol all are being given the same extension. I was saving the names <br \/><a class=\"read-more-button\" href=\"\/?p=13115\">Read More &raquo;<\/a><\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[71],"tags":[],"class_list":["post-13115","post","type-post","status-publish","format-standard","hentry","category-formats"],"_links":{"self":[{"href":"\/index.php?rest_route=\/wp\/v2\/posts\/13115","targetHints":{"allow":["GET"]}}],"collection":[{"href":"\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"\/index.php?rest_route=\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=13115"}],"version-history":[{"count":3,"href":"\/index.php?rest_route=\/wp\/v2\/posts\/13115\/revisions"}],"predecessor-version":[{"id":13118,"href":"\/index.php?rest_route=\/wp\/v2\/posts\/13115\/revisions\/13118"}],"wp:attachment":[{"href":"\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=13115"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=13115"},{"taxonomy":"post_tag","embeddable":true,"href":"\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=13115"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}