diff --git "a/features.csv" "b/features.csv" --- "a/features.csv" +++ "b/features.csv" @@ -1,28255 +1,3 @@ -inchikey,name,smiles,source,docked,batch,S_occupancy,S_portal,S_accessibility,S_orientation -AANLHYMQRUJQGC-RFZPGFLSSA-N,AANLHYMQRUJQGC-RFZPGFLSSA-N,FC(F)(F)[C@@]12CC[C@@H]1C2,top100,True,top100,0.7761873006820679,0.0085434261709451,0.0132676120847463,0.3177958130836487 -APJNBAHDDFOIDD-UHFFFAOYSA-O,APJNBAHDDFOIDD-UHFFFAOYSA-O,O=C1CSC2(C[NH+]3CCC2CC3)N1,top100,True,top100,0.6719930768013,0.0507886633276939,0.1508610695600509,0.4228209257125854 -AVRXEHITALYOTM-UHFFFAOYSA-N,AVRXEHITALYOTM-UHFFFAOYSA-N,NC(=O)NCCC1=CCCCC1,top100,True,top100,1.0,0.0192042049020528,0.0428202599287033,0.2522975206375122 -BAAXKCZETBEOIU-UHFFFAOYSA-N,BAAXKCZETBEOIU-UHFFFAOYSA-N,FC(F)(F)C12CC(C1)C2,top100,True,top100,0.7761873006820679,0.0048348302952945,0.0100010503083467,0.0 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