{ "version": "https://jsonfeed.org/version/1.1", "title": "chem-bla-ics", "description": "Chemblaics (pronounced chem-bla-ics) is the science that uses open science and computers to solve problems in chemistry, biochemistry and related fields.", "home_page_url": "https://chem-bla-ics.linkedchemistry.info/", "feed_url": "https://chem-bla-ics.linkedchemistry.info/2010/10/30/calculating-molecular-descriptors-with.json", "icon": "https://chem-bla-ics.linkedchemistry.info/assets/images/chem-bla-ics_logo.png", "language": "en", "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286", "_orcid": "0000-0001-7542-0286" } ], "items": [ { "id": "https://doi.org/10.59350/7pbp8-f6q28", "url": "https://chem-bla-ics.linkedchemistry.info/2010/10/30/calculating-molecular-descriptors-with.html", "title": "Calculating molecular descriptors with OpenTox", "content_html": "

While working during office hours on Oscar ,\nI am also trying to finish up some work left from Uppsala. One such thing is\nthe Bioclipse-OpenTox project (see Using Bioclipse to upload data to an OpenTox\nserver \nand Oxford, August 2010: eCheminfo Predictive ADME & Toxicology 2010 Workshop ).\nToday I finished calculating molecular descriptor values with OpenTox servers:

\n\n
// requires an unspecified Bioclipse\n// development version\nbioclipse.requireVersion(\"2.6\")\n\nservice =\n  \"http://apps.ideaconsult.net:8080/ambit2/\";\nserviceSPARQL =\n  \"http://apps.ideaconsult.net:8080/ontology/\";\n\nstringMat = opentox.listDescriptors(serviceSPARQL);\nstringMat.getColumn(\"algo\");\nstringMat.getColumn(\"desc\");\n\n// pick any descriptor\ndescriptor = stringMat.get(1,1);\n\nopentox.calculateDescriptor(\n  service, descriptor,\n  cdk.fromSMILES(\"CCC\")\n)\n
\n\n

The first descriptor happens to be a model for predicting the pKa (see Algorithm\nor Model: OpenTox API quiz).

", "summary": "While working during office hours on Oscar , I am also trying to finish up some work left from Uppsala. One such thing is the Bioclipse-OpenTox project (see Using Bioclipse to upload data to an OpenTox server and Oxford, August 2010: eCheminfo Predictive ADME & Toxicology 2010 Workshop ). Today I finished calculating molecular descriptor values with OpenTox servers:", "date_published": "2010-10-30T00:10:00+00:00", "date_modified": "2026-10-05T00:00:00+00:00", "tags": ["bioclipse","cdk","opentox","qsar"], "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ] } ] }