{"id":"W7118211275","doi":"10.5281/zenodo.18108425","title":"FAIR Cheminformatics - A concept to enhance interoperability and reuseability of chemical structures and reactions","year":2025,"lang":"en","type":"article","venue":"Zenodo (CERN European Organization for Nuclear Research)","topic":"Research Data Management Practices","field":"Computer Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Discovery Centre","funders":"","keywords":"Cheminformatics; Interoperability; Ambiguity; Key (lock); Software","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":["open_science"],"consensus_categories":[],"category_scores_codex":[0.09098778,0.001669071,0.002519994,0.009506453,0.00613692,0.02012487,0.00813489,0.005684662,0.005173382],"category_scores_gemma":[0.09566457,0.002263191,0.00281673,0.007153236,0.02092314,0.04949954,0.02283828,0.009839058,0.00327281],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.005592141,"about_ca_system_score_gemma":0.01404509,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00207882,"about_ca_topic_score_gemma":0.001492413,"domain_scores_codex":[0.9283831,0.03286838,0.007375185,0.008880262,0.01991421,0.002578894],"domain_scores_gemma":[0.8885447,0.03002859,0.005614655,0.06087105,0.01078357,0.004157457],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00005098337,0.00008145869,0.0004033038,0.0001389063,0.0000309767,0.0000823489,0.001166666,0.002436013,0.0008903202,0.9427493,0.002796452,0.04917314],"study_design_scores_gemma":[0.00002884638,0.00005715305,0.0001628805,0.0001884367,0.00003923137,0.0002313085,0.0003118351,0.008385194,0.004673994,0.8960613,0.08979866,0.00006116588],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.003573953,0.0006872229,0.9762189,0.00406623,0.0002475074,0.0002676716,0.0001176438,0.001581475,0.01323937],"genre_scores_gemma":[0.08375347,0.001153019,0.9032157,0.001313749,0.0004475834,0.0006299005,0.000527279,0.0007261999,0.008233049],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.9918651,"threshold_uncertainty_score":0.4811951,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03329157214980737,"score_gpt":0.3133727931984748,"score_spread":0.2800812210486675,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}