Eachan Johnson
commited on
Commit
•
3201f36
1
Parent(s):
1389e42
Initial upload
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- hi/drd2/test_1.csv.gz +3 -0
- hi/drd2/test_1.log +21 -0
- hi/drd2/test_2.csv.gz +3 -0
- hi/drd2/test_2.log +21 -0
- hi/drd2/test_3.csv.gz +3 -0
- hi/drd2/test_3.log +21 -0
- hi/drd2/train_1.csv.gz +3 -0
- hi/drd2/train_1.log +21 -0
- hi/drd2/train_2.csv.gz +3 -0
- hi/drd2/train_2.log +21 -0
- hi/drd2/train_3.csv.gz +3 -0
- hi/drd2/train_3.log +21 -0
- hi/hiv/test_1.csv.gz +3 -0
- hi/hiv/test_1.log +21 -0
- hi/hiv/test_2.csv.gz +3 -0
- hi/hiv/test_2.log +21 -0
- hi/hiv/test_3.csv.gz +3 -0
- hi/hiv/test_3.log +21 -0
- hi/hiv/train_1.csv.gz +3 -0
- hi/hiv/train_1.log +21 -0
- hi/hiv/train_2.csv.gz +3 -0
- hi/hiv/train_2.log +21 -0
- hi/hiv/train_3.csv.gz +3 -0
- hi/hiv/train_3.log +21 -0
- hi/kdr/test_1.csv.gz +3 -0
- hi/kdr/test_1.log +21 -0
- hi/kdr/test_2.csv.gz +3 -0
- hi/kdr/test_2.log +21 -0
- hi/kdr/test_3.csv.gz +3 -0
- hi/kdr/test_3.log +21 -0
- hi/kdr/train_1.csv.gz +3 -0
- hi/kdr/train_1.log +21 -0
- hi/kdr/train_2.csv.gz +3 -0
- hi/kdr/train_2.log +21 -0
- hi/kdr/train_3.csv.gz +3 -0
- hi/kdr/train_3.log +21 -0
- hi/sol/test_1.csv.gz +3 -0
- hi/sol/test_1.log +21 -0
- hi/sol/test_2.csv.gz +3 -0
- hi/sol/test_2.log +21 -0
- hi/sol/test_3.csv.gz +3 -0
- hi/sol/test_3.log +21 -0
- hi/sol/train_1.csv.gz +3 -0
- hi/sol/train_1.log +21 -0
- hi/sol/train_2.csv.gz +3 -0
- hi/sol/train_2.log +21 -0
- hi/sol/train_3.csv.gz +3 -0
- hi/sol/train_3.log +21 -0
- lo/drd2/test_1.csv.gz +3 -0
- lo/drd2/test_1.log +21 -0
hi/drd2/test_1.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:8d9312917f462fdf53c2f5dd5a19f6274811a762b248a3c6b8cac6e645ecaf93
|
3 |
+
size 52556
|
hi/drd2/test_1.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7f52566bb240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:02.121187
|
hi/drd2/test_2.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:f03f5ae2071e19a95e7fcb9a2f99e98e37f6fe7459eb3c5178a24482a411e05f
|
3 |
+
size 53288
|
hi/drd2/test_2.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7ff5c75fb240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:02.359903
|
hi/drd2/test_3.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:7b7ff5cd4e5216e143766bedf1dbd4ac36d6afa106873dd3f64c3878a427f4a7
|
3 |
+
size 53106
|
hi/drd2/test_3.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7fe7781a7240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:02.157747
|
hi/drd2/train_1.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:634d250fd856e3962486d67268297f6b3820d274ca7430554362011d00c2eced
|
3 |
+
size 106149
|
hi/drd2/train_1.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7fddadbdb240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:04.495817
|
hi/drd2/train_2.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:b837c34fb112e5c0ce1f80ea42832aa1b265508fabbbd59f86913602729ca741
|
3 |
+
size 105298
|
hi/drd2/train_2.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7fd611143240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:04.185506
|
hi/drd2/train_3.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:5e344c5f7b4f47c14195200ca7637f54de0e928e5a7714d83d970cafd2b1a4e3
|
3 |
+
size 105529
|
hi/drd2/train_3.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7f5a95373240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:04.311050
|
hi/hiv/test_1.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:ed3afceb02f2084cebeb841bb196049121e52fb052dda2f8466b463c90c1272c
|
3 |
+
size 415731
|
hi/hiv/test_1.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7f72a0dab240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:12.205503
|
hi/hiv/test_2.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:a2c3ca1c88efd6401ad62496b20cb1c5970db05795e2d66d38ecf5f3cd45215c
|
3 |
+
size 430251
|
hi/hiv/test_2.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7fb01597b240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:13.731867
|
hi/hiv/test_3.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:beb2ab86d8ff685678682f8c4e0456f7ff2b9227747c6e6cf343fc34c9b3878b
|
3 |
+
size 422392
|
hi/hiv/test_3.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7fb6420f7240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:12.943592
|
hi/hiv/train_1.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:706956215b69bd8675dcab55db7f69505c33b659c91932a718f95125ef991e61
|
3 |
+
size 852320
|
hi/hiv/train_1.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7f272063f240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:26.300920
|
hi/hiv/train_2.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:f6ce390bd6fd6eb32109391c0631183884f73231ed89301b070d99c3c04c99a2
|
3 |
+
size 837746
|
hi/hiv/train_2.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7f7b70f03240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:25.132069
|
hi/hiv/train_3.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:118a3e6b41cdb0b48b4582c0c6bf27d9711d4bee0a69656895315702af756f70
|
3 |
+
size 845618
|
hi/hiv/train_3.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7f5c7c397240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:25.930329
|
hi/kdr/test_1.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:d46b59680650a21c87ed5d6c7b2fc9492b60cdc188dbe8e71a193935a67e2ac1
|
3 |
+
size 143966
|
hi/kdr/test_1.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7fd5f71eb240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:06.264822
|
hi/kdr/test_2.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:75763519c268bff17758444ad44648c2deef65861e25d0eee2852117a485cc93
|
3 |
+
size 145053
|
hi/kdr/test_2.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7fb7390ef240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:06.181482
|
hi/kdr/test_3.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:cb8dd85f4969d951af47236f2f9ae8484ba7697d0a85490f26e3a7ca55b1f917
|
3 |
+
size 107343
|
hi/kdr/test_3.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7fa21cf3f240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:04.545860
|
hi/kdr/train_1.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:fd5640a3609eb0f13a0b8a541725e5af6a487abcb1ab610e718e3d29bb54187a
|
3 |
+
size 21412
|
hi/kdr/train_1.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7f5328d23240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:01.091749
|
hi/kdr/train_2.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:3594f9995c80fd70f2c497bc4b0265c92d4c96f66e89eaad0725726257969fb9
|
3 |
+
size 20228
|
hi/kdr/train_2.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7effe586b240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:01.007965
|
hi/kdr/train_3.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:3925d7bafdb822eb85c07b84f7eb2648826e773a4c8bc71256d9a73dd4f2884c
|
3 |
+
size 21494
|
hi/kdr/train_3.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7f527fab7240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:01.022440
|
hi/sol/test_1.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:53d12ceef2676a398f0992956dbfdc72ba82e6c2aabc5f8a72e92e87d9edea0c
|
3 |
+
size 39208
|
hi/sol/test_1.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7fbc0963f240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:01.076008
|
hi/sol/test_2.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:7a2a06443487974d309f3a4cd52d2c95eb2409498a52b5c64fbc533796ec1ba5
|
3 |
+
size 40645
|
hi/sol/test_2.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7f73ccc93240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:01.127028
|
hi/sol/test_3.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:3b316768689749356836971d75094af4405619e0d2e0099866c9642cf1af527f
|
3 |
+
size 41147
|
hi/sol/test_3.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7f0e510c7240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:01.121637
|
hi/sol/train_1.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:8c31a2b8bbc739463555dd65b6ebe27c7e8064dc3ff32236299d50e0b17428da
|
3 |
+
size 81178
|
hi/sol/train_1.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7f602c7af240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:02.262331
|
hi/sol/train_2.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:bacca01497a7c288c788926d656bf633e3f7df28325c6b3847b529d2983295db
|
3 |
+
size 79663
|
hi/sol/train_2.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7fccd6b37240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:02.214353
|
hi/sol/train_3.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:1ff87b576913a240cae67991b89e7204baf7a359146e39e051e670da10facf43
|
3 |
+
size 79154
|
hi/sol/train_3.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7f0a28553240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:02.200573
|
lo/drd2/test_1.csv.gz
ADDED
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
1 |
+
version https://git-lfs.github.com/spec/v1
|
2 |
+
oid sha256:6f45f321f4115d2f4a00b0c63e0bc25260241fc9cd9a6e9b589e8282b3814516
|
3 |
+
size 17614
|
lo/drd2/test_1.log
ADDED
@@ -0,0 +1,21 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
🚀 Converting between string representations with the following parameters:
|
2 |
+
subcommand: convert
|
3 |
+
output: <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>
|
4 |
+
format: csv
|
5 |
+
input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
|
6 |
+
representation: SMILES
|
7 |
+
column: smiles
|
8 |
+
prefix: None
|
9 |
+
to: ['id', 'inchikey', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
|
10 |
+
options: ['prefix=SCB-']
|
11 |
+
func: <function _convert at 0x7f3acb41b240>
|
12 |
+
|
13 |
+
Error counts:
|
14 |
+
id: 0
|
15 |
+
inchikey: 0
|
16 |
+
smiles: 0
|
17 |
+
scaffold: 0
|
18 |
+
mwt: 0
|
19 |
+
clogp: 0
|
20 |
+
tpsa: 0
|
21 |
+
⏰ Completed process in 0:00:00.471177
|