{ "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/2005/11/02/open-source-data-mining-in.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/gc4hw-5k265", "url": "https://chem-bla-ics.linkedchemistry.info/2005/11/02/open-source-data-mining-in.html", "title": "Open Source data mining in chemoinformatics", "content_html": "

On the 7th International Conference on Chemical Structures \nJeroen Kazius has a\nposter on finding discriminative substructures, that is, molecular fragments\nwhich can be discriminate between two acitivity classes. The software is released as\nGaston , is written in C++ and has the GPL license.

\n\n

Later I encountered MoSS \nwhich has the same goal, but uses a different algorithm.\nMoSS is written in Java and uses the LGPL license. MoSS reads STN and SMILES as input, which might not be optimal for all users,\nso a CDK port comes to mind.

", "summary": "On the 7th International Conference on Chemical Structures Jeroen Kazius has a poster on finding discriminative substructures, that is, molecular fragments which can be discriminate between two acitivity classes. The software is released as Gaston , is written in C++ and has the GPL license.", "date_published": "2005-11-02T00:00:00+00:00", "date_modified": "2025-06-08T00:00:00+00:00", "tags": ["iccs","cheminf"], "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ] } ] }