Replaced invalid SMILES with valid SMILES

AqSolDB/test.csv

@@ -1762,7 +1762,7 @@ B-1564,cyolane,"InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,
 B-1566,"phosphoramidic acid, (4-methyl-1,3-dithiolan-2-y","InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3",LTQSAUHRSCMPLD-UHFFFAOYSA-N,CCOP(=O)(N=C1SCC(C)S1)OCC,-3.6744,0.0,1,G1,269.328,3.392000000000002,67.80450000000003,15.0,5.0,0.0,7.0,5.0,88.0,0.0,1.0,1.0,1.0,47.89,99.1757974627868,2.6860586746436788,275.0603470671901,737,3,testing
 B-2602,fosthietan,"InChI=1S/C6H12NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h3-5H2,1-2H3",RHJOIOVESMTJEK-UHFFFAOYSA-N,CCOP(=O)(N=C1SCS1)OCC,-0.6835,0.0,1,G1,241.274,2.961000000000001,58.34250000000003,13.0,5.0,0.0,7.0,5.0,76.0,0.0,1.0,1.0,1.0,47.89,86.4459132339936,2.5943379087539564,230.03386331808,737,3,testing
 B-1571,"n,n-dimethylisopropylamine","InChI=1S/C5H13N/c1-5(2)6(3)4/h5H,1-4H3",VMOWKUTXPNPTEN-UHFFFAOYSA-N,CC(C)N(C)C,1.0597,0.0,1,G1,87.166,0.9564,28.822999999999983,6.0,1.0,0.0,1.0,1.0,38.0,0.0,0.0,0.0,0.0,3.24,39.95885315561935,2.993497243478473,24.919684538544,738,1,testing
-B-1579,3-methyl-n-oxidepyridine,"InChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3",DMGGLIWGZFZLIY-UHFFFAOYSA-N,CC1=[C-]C=C[NH+2]([O-])C1,0.9621,0.0,1,G1,110.136,0.0044900000000003,31.52669999999999,8.0,1.0,0.0,2.0,0.0,43.0,0.0,0.0,1.0,1.0,30.46,48.687030303792206,2.594318453782886,137.46396159818462,739,1,testing
+B-1579,3-methyl-n-oxidepyridine,"InChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3",DMGGLIWGZFZLIY-UHFFFAOYSA-N,Cc1ccc[n+]([O-])c1,0.9621,0.0,1,G1,110.136,0.0044900000000003,31.52669999999999,8.0,1.0,0.0,2.0,0.0,43.0,0.0,0.0,1.0,1.0,30.46,48.687030303792206,2.594318453782886,137.46396159818462,739,1,testing
 B-1586,"phosphonic diamide, p-(5-amino-3-phenyl-1h-1,2,4","InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15)",BABJTMNVJXLAEX-UHFFFAOYSA-N,CN(C)P(=O)(N(C)C)n1nc(-c2ccccc2)nc1N,-3.0709,0.0,1,G1,294.29900000000004,1.6066999999999994,80.24890000000003,20.0,5.0,1.0,8.0,4.0,108.0,2.0,0.0,0.0,2.0,80.28,118.09293328584174,2.547868209885534,624.6520338909797,740,1,testing
 B-1592,"1,3,4-thiadiazolidine-2,5-dithione","InChI=1S/C2H2N2S3/c5-1-3-4-2(6)7-1/h(H,3,5)(H,4,6)",BIGYLAKFCGVRAN-UHFFFAOYSA-N,S=c1[nH][nH]c(=S)s1,-0.7552,0.0,1,G1,150.253,1.86328,34.688399999999994,7.0,3.0,2.0,5.0,0.0,38.0,1.0,0.0,0.0,1.0,31.58,54.19707641461596,3.5924568113957625,215.1827403486207,741,1,testing
 B-1594,"1h-pyrazol-4-ol, 1-phenyl-","InChI=1S/C9H8N2O/c12-9-6-10-11(7-9)8-4-2-1-3-5-8/h1-7,12H",PAIIFXHEHLRVNC-UHFFFAOYSA-N,Oc1cnn(-c2ccccc2)c1,-1.9616,0.0,1,G1,160.176,1.5779,45.22880000000002,12.0,3.0,1.0,3.0,1.0,60.0,2.0,0.0,0.0,2.0,38.05,69.88996453471786,2.4450102492957595,367.0273776360866,742,1,testing
@@ -1807,7 +1807,7 @@ B-2157,"6h-purin-6-one, 2-chloro-1,7-dihydro-7-methyl-,","InChI=1S/C6H7ClN6/c1-1
 B-1843,diallate,"InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5-",SPANOECCGNXGNR-UITAMQMPSA-N,CC(C)N(C(=O)SC/C(Cl)=C/Cl)C(C)C,-4.2856,0.0,1,G1,270.225,4.277400000000004,69.75400000000003,15.0,2.0,0.0,5.0,4.0,88.0,0.0,0.0,0.0,0.0,20.31,105.98512527459047,4.27920995877855,233.57688747399035,770,3,testing
 B-1844,triallate,"InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3",MWBPRDONLNQCFV-UHFFFAOYSA-N,CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C,-4.8818,0.0,1,G1,304.67,4.843900000000003,74.55000000000003,16.0,2.0,0.0,6.0,4.0,94.0,0.0,0.0,0.0,0.0,20.31,116.28839150147216,4.395102108176326,267.2377071841887,770,3,testing
 E-1194,diallate,"InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3",SPANOECCGNXGNR-UHFFFAOYSA-N,CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C,-4.08,0.1021502161851199,3,G5,270.225,4.277400000000004,69.75400000000003,15.0,2.0,0.0,5.0,4.0,88.0,0.0,0.0,0.0,0.0,20.31,105.98512527459047,4.27920995877855,233.57688747399035,770,3,testing
-B-1866,n-oxidenicotinic acid,"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)",FJCFFCXMEXZEIM-UHFFFAOYSA-N,O=C([O-])C1=C[NH+2]([O-])CC=C1,-1.2983,0.0,1,G1,140.118,-0.9308099999999996,33.488499999999995,10.0,2.0,1.0,4.0,1.0,53.0,0.0,0.0,1.0,1.0,67.76,57.64278615603198,2.7589599781358083,207.03846842100583,771,1,testing
+B-1866,n-oxidenicotinic acid,"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)",FJCFFCXMEXZEIM-UHFFFAOYSA-N,O=C(O)c1ccc[n+]([O-])c1,-1.2983,0.0,1,G1,140.118,-0.9308099999999996,33.488499999999995,10.0,2.0,1.0,4.0,1.0,53.0,0.0,0.0,1.0,1.0,67.76,57.64278615603198,2.7589599781358083,207.03846842100583,771,1,testing
 B-1878,oxythioquinox,"InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3",FBQQHUGEACOBDN-UHFFFAOYSA-N,Cc1ccc2nc3sc(=O)sc3nc2c1,-5.3698,0.0,1,G1,234.305,2.5746200000000004,63.805000000000014,15.0,5.0,0.0,5.0,0.0,74.0,3.0,0.0,0.0,3.0,42.85,93.05170646005595,2.5145236538247846,714.0826797621032,772,1,testing
 B-1903,"ethanediimidamide, n,n''-dihydroxy-","InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h5,7H,3-4H2/b2-1-",XYIWQQBZKLUEND-UPHRSURJSA-N,N/C(N=O)=C(\N)NO,-0.7773,0.0,1,G1,118.09600000000002,-1.2244000000000002,26.118000000000013,8.0,6.0,4.0,6.0,2.0,46.0,0.0,0.0,0.0,0.0,113.73,45.08723792357984,4.027243339066914,119.20671786825557,773,1,testing
 B-1913,chipcote,InChI=1S/CN.CH3.Hg/c1-2;;/h;1H3;,DHKAICYEDDOCRO-UHFFFAOYSA-N,C[Hg]C#N,-0.0821,0.0,1,G1,241.643,0.59808,11.477,4.0,1.0,0.0,2.0,0.0,18.0,0.0,0.0,0.0,0.0,23.79,38.05157195610322,2.4330963097956344,35.79319390447952,774,1,testing

README.md

@@ -112,6 +112,11 @@ as a much improved and generalizable training data source for building data-driv
 
 This is a mirror of the [official Github repo](https://github.com/mcsorkun/AqSolDB) where the dataset was uploaded in 2019.
 
+[Updates 2025.08.01 -- version 1.2.0]
+Replaced invalid SMILES strings that could not be parsed by RDKit with valid SMILES.
+- 'CC1=[C-]C=C[NH+2]([O-])C1' -> 'Cc1ccc[n+]([O-])c1'
+- 'O=C([O-])C1=C[NH+2]([O-])CC=C1' -> 'O=C(O)c1ccc[n+]([O-])c1'
+
 
 ## Quickstart Usage