cdk blue-obelisk workflow kde inchi jmol chemistry environment phd jchempaint google web cheminf iccs rstats qsar crystal ontology linux java bioclipse svn feeds uml cml math openscience publishing chemometrics bioinfo technorati cb semweb drugdiscovery cdknews iupac nist protein openbabel conference education pdb cif kegg postgenomic junit pmd opensource xml textmining rss taverna strigi kalzium connotea programmeerzomer ghemical oscar debian joelib biology biojava acs bsp knime eclipse javascript rasmol nature blog rdf virus microformat html userscript smiles pubchem quantum javadoc literature citeulike nmr wikipedia opendata eln ambit excel cito:repliesTo:10.59350/3et2a-pkv75 inchkey:CSHWQDPOILHKBI-UHFFFAOYSA-N metabolomics openaccess cito:repliesTo:10.59350/xtm6b-5gf91 uniprot openlab chempedia chemspider foaf myexperiment sparql oxford oxfordadmet2010 science toxicology mcprinciples solo10 chemdoodle cito wordle groovy json github cdkbook chembl kasabi opsin openphacts pra3006 rest nanosafety enanomapper opentox cito:citesAsEvidence:10.1038/506017a cito:discusses:10.1021/jm5002056 orcid wikidata acssandiego scholia nanopub solstice altmetrics opencitations nanocommons eunsc data i4oc git bridgedb biohackrxiv markdown pandoc biohackeu12 grant isaac chebi dagstuhl epilipidnet wikipathways lipidmaps mastodon twitter cxsmiles vhp4safety fair ml elixir rom acsfall2023 natprod bigcat covid19 osr24nl wikibase cdk2024 erm ia sr24 cito:extends:10.59350/er1mn-m5q69 bioschemas cito:citesForInformation:10.59350/ne4rf-wey66 cito:citesForInformation:10.1186/s13321-021-00520-4 cito:citesForInformation:10.1021/jm5002056 cito:usesDataFrom:10.3762/bjoc.21.21 cito:usesMethodIn:10.21105/joss.02558 cito:citesAsEvidence:10.13003/c23rw1d9