{"id":"W3135324979","doi":"10.1093/bib/bbab017","title":"PySmash: Python package and individual executable program for representative substructure generation and application","year":2021,"lang":"en","type":"article","venue":"Briefings in Bioinformatics","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"SKiN Health","funders":"Key Research and Development Program of Zhejiang Province; National Natural Science Foundation of China","keywords":"Python (programming language); Executable; Computer science; Substructure; Computation; Programming language; Graphical user interface; Pipeline (software); Data mining","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":[],"consensus_categories":[],"category_scores_codex":[0.002101321,0.002731342,0.001547889,0.002077798,0.00102399,0.001501551,0.004248404,0.00111662,0.05115636],"category_scores_gemma":[0.00504773,0.001346776,0.002235197,0.001600462,0.001193287,0.002505333,0.003602627,0.003284856,0.02510436],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007639887,"about_ca_system_score_gemma":0.003024655,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002232182,"about_ca_topic_score_gemma":0.001368572,"domain_scores_codex":[0.9987531,0.0001757094,0.0001454486,0.000304336,0.0004113753,0.0002100841],"domain_scores_gemma":[0.9986935,0.0004893267,0.0001576193,0.000226985,0.0002691426,0.000163353],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00248238,0.0005898194,0.0063619,0.005478127,0.0004724837,0.001930848,0.001174156,0.02444351,0.04141255,0.01886898,0.5990259,0.2977593],"study_design_scores_gemma":[0.001527721,0.0005811505,0.007331632,0.0006841608,0.0002488551,0.001956155,0.0001924443,0.2844417,0.09648944,0.04678587,0.559035,0.000725829],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"software","genre_gemma":"software","genre_scores_codex":[0.006378963,0.0004232131,0.3487263,0.0003759794,0.0002125124,0.0006234855,0.02383008,0.6131173,0.006312075],"genre_scores_gemma":[0.08425121,0.001292446,0.6143813,0.001576386,0.0002028633,0.005692508,0.09371788,0.1842191,0.01466635],"genre_candidate":"software","genre_consensus":"software","teacher_disagreement_score":0.05115636,"threshold_uncertainty_score":0.1711351,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02973208628122281,"score_gpt":0.313902533785689,"score_spread":0.2841704475044662,"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."}}