data.zip
__MACOSX
data
._.DS_Store
120 Bytes
._smarts_pattern_ionized.txt
176 Bytes
QM_descriptor
._.DS_Store
120 Bytes
data
.DS_Store
10.2 kB
QM_descriptor
.DS_Store
6.1 kB
QM9_all.csv
229.5 MB
QMex_1_molsize.csv
9.7 MB
QMex_2_polar.csv
5.5 MB
QMex_3_energy.csv
7.9 MB
QMex_4_freq.csv
6.8 MB
QMex_5_pop.csv
8.8 MB
QMex_6_dEwo.csv
4.7 MB
QMex_7_dEacid.csv
966.8 kB
QMex_8_dEbase.csv
1.1 MB
QMugs_1_energy.csv
99.4 MB
QMugs_2_homo_lumo.csv
61.6 MB
QMugs_3_mu.csv
53.4 MB
QMugs_4_dGo.csv
934.4 kB
QMugs_5_dGw.csv
893.3 kB
dataset_for_benchmark
.DS_Store
6.1 kB
bench_RI_base.csv
487.0 kB
bench_RI_raw.csv
322.9 kB
bench_RI_with_2dfp.csv
6.6 MB
bench_RI_with_category.csv
1.1 MB
bench_RI_with_ecfp.csv
4.2 MB
bench_RI_with_qm9_predict.csv
1.8 MB
bench_RI_with_qmex_predict.csv
1.6 MB
bench_RI_with_qmugs_predict.csv
1.2 MB
bench_dGs_base.csv
40.7 kB
bench_dGs_raw.csv
31.1 kB
bench_dGs_with_2dfp.csv
570.0 kB
bench_dGs_with_category.csv
96.5 kB
bench_dGs_with_ecfp.csv
365.7 kB
bench_dGs_with_qm9_predict.csv
154.5 kB
bench_dGs_with_qmex_predict.csv
141.9 kB
bench_dGs_with_qmugs_predict.csv
101.2 kB
bench_logD_base.csv
397.2 kB
bench_logD_raw.csv
281.1 kB
bench_logD_with_2dfp.csv
4.2 MB
bench_logD_with_category.csv
760.9 kB
bench_logD_with_ecfp.csv
2.5 MB
bench_logD_with_qm9_predict.csv
1.2 MB
bench_logD_with_qmex_predict.csv
1.1 MB
bench_logD_with_qmugs_predict.csv
811.5 kB
bench_logS_base.csv
82.0 kB
bench_logS_raw.csv
91.1 kB
bench_logS_with_2dfp.csv
1.1 MB
bench_logS_with_category.csv
181.3 kB
bench_logS_with_ecfp.csv
659.9 kB
bench_logS_with_qm9_predict.csv
286.8 kB
bench_logS_with_qmex_predict.csv
263.3 kB
bench_logS_with_qmugs_predict.csv
191.2 kB
bench_pKaA_base.csv
197.3 kB
bench_pKaA_raw.csv
93.0 kB
bench_pKaA_with_2dfp.csv
2.6 MB
bench_pKaA_with_category.csv
438.5 kB
bench_pKaA_with_ecfp.csv
1.6 MB
bench_pKaA_with_qm9_predict.csv
698.1 kB
bench_pKaA_with_qmex_predict.csv
637.1 kB
bench_pKaA_with_qmugs_predict.csv
463.6 kB
bench_pKaB_base.csv
210.6 kB
bench_pKaB_raw.csv
97.2 kB
bench_pKaB_with_2dfp.csv
2.8 MB
bench_pKaB_with_category.csv
473.1 kB
bench_pKaB_with_ecfp.csv
1.7 MB
bench_pKaB_with_qm9_predict.csv
755.5 kB
bench_pKaB_with_qmex_predict.csv
690.5 kB
bench_pKaB_with_qmugs_predict.csv
499.7 kB
gas_Ebd_base.csv
6.8 kB
gas_Ebd_raw.csv
49.5 kB
gas_Ebd_with_2dfp.csv
91.2 kB
gas_Ebd_with_category.csv
16.1 kB
gas_Ebd_with_ecfp.csv
61.0 kB
gas_Ebd_with_qm9_predict.csv
24.8 kB
gas_Ebd_with_qmex_predict.csv
23.1 kB
gas_Ebd_with_qmugs_predict.csv
16.6 kB
gas_log10(lifetime)_base.csv
19.1 kB
gas_log10(lifetime)_raw.csv
206.6 kB
gas_log10(lifetime)_with_2dfp.csv
241.9 kB
gas_log10(lifetime)_with_category.csv
42.9 kB
gas_log10(lifetime)_with_ecfp.csv
157.7 kB
gas_log10(lifetime)_with_qm9_predict.csv
66.4 kB
gas_log10(lifetime)_with_qmex_predict.csv
62.0 kB
gas_log10(lifetime)_with_qmugs_predict.csv
44.7 kB
group_Tb_base.csv
333.3 kB
group_Tb_raw.csv
5.0 MB
group_Tb_with_2dfp.csv
4.6 MB
group_Tb_with_category.csv
775.3 kB
group_Tb_with_ecfp.csv
2.9 MB
group_Tb_with_group_contribution.csv
5.5 MB
group_Tb_with_qm9_predict.csv
1.2 MB
group_Tb_with_qmex_predict.csv
1.1 MB
group_Tb_with_qmugs_predict.csv
812.9 kB
group_Tm_base.csv
772.1 kB
group_Tm_raw.csv
8.9 MB
group_Tm_with_2dfp.csv
8.7 MB
group_Tm_with_category.csv
1.6 MB
group_Tm_with_ecfp.csv
5.5 MB
group_Tm_with_group_contribution.csv
10.1 MB
group_Tm_with_qm9_predict.csv
2.4 MB
group_Tm_with_qmex_predict.csv
2.2 MB
group_Tm_with_qmugs_predict.csv
1.7 MB
group_logP_base.csv
917.0 kB
group_logP_raw.csv
11.8 MB
group_logP_with_2dfp.csv
11.5 MB
group_logP_with_category.csv
2.0 MB
group_logP_with_ecfp.csv
7.0 MB
group_logP_with_group_contribution.csv
13.2 MB
group_logP_with_qm9_predict.csv
3.1 MB
group_logP_with_qmex_predict.csv
2.8 MB
group_logP_with_qmugs_predict.csv
2.1 MB
group_logS_base.csv
178.8 kB
group_logS_raw.csv
2.5 MB
group_logS_with_2dfp.csv
2.3 MB
group_logS_with_category.csv
391.0 kB
group_logS_with_ecfp.csv
1.4 MB
group_logS_with_group_contribution.csv
2.7 MB
group_logS_with_qm9_predict.csv
618.9 kB
group_logS_with_qmex_predict.csv
567.1 kB
group_logS_with_qmugs_predict.csv
413.7 kB
umap
Ebd_gas.pdf
88.0 kB
Ebd_gas.png
106.8 kB
RI_bench.pdf
160.2 kB
RI_bench.png
195.2 kB
Tb_group.pdf
135.5 kB
Tb_group.png
171.6 kB
Tm_group.pdf
174.0 kB
Tm_group.png
212.0 kB
dGs_bench.pdf
243.9 kB
dGs_bench.png
265.4 kB
log10(lifetime)_gas.pdf
159.9 kB
log10(lifetime)_gas.png
178.8 kB
logD_bench.pdf
138.8 kB
logD_bench.png
168.4 kB
logP_group.pdf
248.9 kB
logP_group.png
289.4 kB
logS_bench.pdf
175.8 kB
logS_bench.png
209.4 kB
logS_group.pdf
140.9 kB
logS_group.png
173.9 kB
pKaA_bench.pdf
176.7 kB
pKaA_bench.png
208.4 kB
pKaB_bench.pdf
116.2 kB
pKaB_bench.png
151.4 kB
idx_interp_extrap
idx_bench_RI.csv
2.7 MB
idx_bench_dGs.csv
186.2 kB
idx_bench_logD.csv
1.4 MB
idx_bench_logS.csv
336.9 kB
idx_bench_pKaA.csv
899.1 kB
idx_bench_pKaB.csv
1.0 MB
idx_gas_Ebd.csv
15.1 kB
idx_gas_log10(lifetime).csv
68.6 kB
idx_group_Tb.csv
1.9 MB
idx_group_Tm.csv
3.6 MB
idx_group_logP.csv
5.0 MB
idx_group_logS.csv
859.6 kB
smarts_pattern_ionized.txt
7.3 kB