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Simon Duerr commited on
Commit
058ee62
·
1 Parent(s): 594f1f8

add sdfs

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Files changed (13) hide show
  1. metal_sdf/CA_ideal.sdf +20 -0
  2. metal_sdf/CL_ideal.sdf +20 -0
  3. metal_sdf/CO_ideal.sdf +20 -0
  4. metal_sdf/CU1_ideal.sdf +20 -0
  5. metal_sdf/CU_ideal.sdf +20 -0
  6. metal_sdf/FE3_ideal.sdf +64 -0
  7. metal_sdf/FE_ideal.sdf +20 -0
  8. metal_sdf/K_ideal.sdf +20 -0
  9. metal_sdf/MG_ideal.sdf +20 -0
  10. metal_sdf/MN_ideal.sdf +20 -0
  11. metal_sdf/NA_ideal.sdf +20 -0
  12. metal_sdf/NI_ideal.sdf +20 -0
  13. metal_sdf/ZN_ideal.sdf +20 -0
metal_sdf/CA_ideal.sdf ADDED
@@ -0,0 +1,20 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CA
2
+ -OEChem-03222417093D
3
+
4
+ 1 0 0 0 0 0 0 0 0999 V2000
5
+ 0.0000 0.0000 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0
6
+ M CHG 1 1 2
7
+ M END
8
+ > <OPENEYE_ISO_SMILES>
9
+ [Ca+2]
10
+
11
+ > <OPENEYE_INCHI>
12
+ InChI=1S/Ca/q+2
13
+
14
+ > <OPENEYE_INCHIKEY>
15
+ BHPQYMZQTOCNFJ-UHFFFAOYSA-N
16
+
17
+ > <FORMULA>
18
+ Ca+2
19
+
20
+ $$$$
metal_sdf/CL_ideal.sdf ADDED
@@ -0,0 +1,20 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CL
2
+ -OEChem-03292418433D
3
+
4
+ 1 0 0 0 0 0 0 0 0999 V2000
5
+ 0.0000 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0
6
+ M CHG 1 1 -1
7
+ M END
8
+ > <OPENEYE_ISO_SMILES>
9
+ [Cl-]
10
+
11
+ > <OPENEYE_INCHI>
12
+ InChI=1S/ClH/h1H/p-1
13
+
14
+ > <OPENEYE_INCHIKEY>
15
+ VEXZGXHMUGYJMC-UHFFFAOYSA-M
16
+
17
+ > <FORMULA>
18
+ Cl-
19
+
20
+ $$$$
metal_sdf/CO_ideal.sdf ADDED
@@ -0,0 +1,20 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CO
2
+ -OEChem-03222417093D
3
+
4
+ 1 0 0 0 0 0 0 0 0999 V2000
5
+ 0.0000 0.0000 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0
6
+ M CHG 1 1 2
7
+ M END
8
+ > <OPENEYE_ISO_SMILES>
9
+ [Co+2]
10
+
11
+ > <OPENEYE_INCHI>
12
+ InChI=1S/Co/q+2
13
+
14
+ > <OPENEYE_INCHIKEY>
15
+ XLJKHNWPARRRJB-UHFFFAOYSA-N
16
+
17
+ > <FORMULA>
18
+ Co+2
19
+
20
+ $$$$
metal_sdf/CU1_ideal.sdf ADDED
@@ -0,0 +1,20 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CU1
2
+ -OEChem-03222417093D
3
+
4
+ 1 0 0 0 0 0 0 0 0999 V2000
5
+ 0.0000 0.0000 0.0000 Cu 0 3 0 0 0 0 0 0 0 0 0 0
6
+ M CHG 1 1 1
7
+ M END
8
+ > <OPENEYE_ISO_SMILES>
9
+ [Cu+]
10
+
11
+ > <OPENEYE_INCHI>
12
+ InChI=1S/Cu/q+1
13
+
14
+ > <OPENEYE_INCHIKEY>
15
+ VMQMZMRVKUZKQL-UHFFFAOYSA-N
16
+
17
+ > <FORMULA>
18
+ Cu+
19
+
20
+ $$$$
metal_sdf/CU_ideal.sdf ADDED
@@ -0,0 +1,20 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CU
2
+ -OEChem-03222417093D
3
+
4
+ 1 0 0 0 0 0 0 0 0999 V2000
5
+ 0.0000 0.0000 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0
6
+ M CHG 1 1 2
7
+ M END
8
+ > <OPENEYE_ISO_SMILES>
9
+ [Cu+2]
10
+
11
+ > <OPENEYE_INCHI>
12
+ InChI=1S/Cu/q+2
13
+
14
+ > <OPENEYE_INCHIKEY>
15
+ JPVYNHNXODAKFH-UHFFFAOYSA-N
16
+
17
+ > <FORMULA>
18
+ Cu+2
19
+
20
+ $$$$
metal_sdf/FE3_ideal.sdf ADDED
@@ -0,0 +1,64 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ FE3
2
+ -OEChem-03222417093D
3
+
4
+ 23 23 0 0 0 0 0 0 0999 V2000
5
+ -4.5390 1.0640 0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0
6
+ -3.0960 0.8820 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -2.3980 0.7560 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ -0.9180 0.5690 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -0.4100 -0.6980 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ -1.4780 -2.0660 -0.1360 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -0.0720 1.6630 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 0.9460 -0.8760 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 1.2830 1.4990 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 1.8030 0.2250 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 3.2540 0.0430 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 3.7040 -1.0670 0.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 4.0780 1.1070 0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
18
+ -4.9230 0.3120 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -2.6950 1.7420 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -2.9240 -0.0230 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
21
+ -2.8000 -0.1040 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
22
+ -2.5700 1.6610 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
23
+ -0.4750 2.6480 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 1.3420 -1.8640 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 1.9420 2.3540 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
26
+ -5.0230 1.1500 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 5.0200 0.9380 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 1 14 1 0 0 0 0
29
+ 1 2 1 0 0 0 0
30
+ 1 22 1 0 0 0 0
31
+ 2 16 1 0 0 0 0
32
+ 2 15 1 0 0 0 0
33
+ 2 3 1 0 0 0 0
34
+ 3 4 1 0 0 0 0
35
+ 3 18 1 0 0 0 0
36
+ 3 17 1 0 0 0 0
37
+ 4 5 2 0 0 0 0
38
+ 4 7 1 0 0 0 0
39
+ 5 8 1 0 0 0 0
40
+ 5 6 1 0 0 0 0
41
+ 7 9 2 0 0 0 0
42
+ 7 19 1 0 0 0 0
43
+ 8 20 1 0 0 0 0
44
+ 8 10 2 0 0 0 0
45
+ 9 10 1 0 0 0 0
46
+ 9 21 1 0 0 0 0
47
+ 10 11 1 0 0 0 0
48
+ 11 12 2 0 0 0 0
49
+ 11 13 1 0 0 0 0
50
+ 13 23 1 0 0 0 0
51
+ M END
52
+ > <OPENEYE_ISO_SMILES>
53
+ c1cc(c(cc1C(=O)O)Cl)CCN
54
+
55
+ > <OPENEYE_INCHI>
56
+ InChI=1S/C9H10ClNO2/c10-8-5-7(9(12)13)2-1-6(8)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)
57
+
58
+ > <OPENEYE_INCHIKEY>
59
+ YJVHGANWEFKXDQ-UHFFFAOYSA-N
60
+
61
+ > <FORMULA>
62
+ C9H10ClNO2
63
+
64
+ $$$$
metal_sdf/FE_ideal.sdf ADDED
@@ -0,0 +1,20 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ FE
2
+ -OEChem-03222417093D
3
+
4
+ 1 0 0 0 0 0 0 0 0999 V2000
5
+ 0.0000 0.0000 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0
6
+ M CHG 1 1 3
7
+ M END
8
+ > <OPENEYE_ISO_SMILES>
9
+ [Fe+3]
10
+
11
+ > <OPENEYE_INCHI>
12
+ InChI=1S/Fe/q+3
13
+
14
+ > <OPENEYE_INCHIKEY>
15
+ VTLYFUHAOXGGBS-UHFFFAOYSA-N
16
+
17
+ > <FORMULA>
18
+ Fe+3
19
+
20
+ $$$$
metal_sdf/K_ideal.sdf ADDED
@@ -0,0 +1,20 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ K
2
+ -OEChem-03222417103D
3
+
4
+ 1 0 0 0 0 0 0 0 0999 V2000
5
+ 0.0000 0.0000 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
6
+ M CHG 1 1 1
7
+ M END
8
+ > <OPENEYE_ISO_SMILES>
9
+ [K+]
10
+
11
+ > <OPENEYE_INCHI>
12
+ InChI=1S/K/q+1
13
+
14
+ > <OPENEYE_INCHIKEY>
15
+ NPYPAHLBTDXSSS-UHFFFAOYSA-N
16
+
17
+ > <FORMULA>
18
+ K+
19
+
20
+ $$$$
metal_sdf/MG_ideal.sdf ADDED
@@ -0,0 +1,20 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MG
2
+ -OEChem-03222417103D
3
+
4
+ 1 0 0 0 0 0 0 0 0999 V2000
5
+ 0.0000 0.0000 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0
6
+ M CHG 1 1 2
7
+ M END
8
+ > <OPENEYE_ISO_SMILES>
9
+ [Mg+2]
10
+
11
+ > <OPENEYE_INCHI>
12
+ InChI=1S/Mg/q+2
13
+
14
+ > <OPENEYE_INCHIKEY>
15
+ JLVVSXFLKOJNIY-UHFFFAOYSA-N
16
+
17
+ > <FORMULA>
18
+ Mg+2
19
+
20
+ $$$$
metal_sdf/MN_ideal.sdf ADDED
@@ -0,0 +1,20 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MN
2
+ -OEChem-03222417103D
3
+
4
+ 1 0 0 0 0 0 0 0 0999 V2000
5
+ 0.0000 0.0000 0.0000 Mn 0 2 0 0 0 0 0 0 0 0 0 0
6
+ M CHG 1 1 2
7
+ M END
8
+ > <OPENEYE_ISO_SMILES>
9
+ [Mn+2]
10
+
11
+ > <OPENEYE_INCHI>
12
+ InChI=1S/Mn/q+2
13
+
14
+ > <OPENEYE_INCHIKEY>
15
+ WAEMQWOKJMHJLA-UHFFFAOYSA-N
16
+
17
+ > <FORMULA>
18
+ Mn+2
19
+
20
+ $$$$
metal_sdf/NA_ideal.sdf ADDED
@@ -0,0 +1,20 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ NA
2
+ -OEChem-03222417103D
3
+
4
+ 1 0 0 0 0 0 0 0 0999 V2000
5
+ 0.0000 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
6
+ M CHG 1 1 1
7
+ M END
8
+ > <OPENEYE_ISO_SMILES>
9
+ [Na+]
10
+
11
+ > <OPENEYE_INCHI>
12
+ InChI=1S/Na/q+1
13
+
14
+ > <OPENEYE_INCHIKEY>
15
+ FKNQFGJONOIPTF-UHFFFAOYSA-N
16
+
17
+ > <FORMULA>
18
+ Na+
19
+
20
+ $$$$
metal_sdf/NI_ideal.sdf ADDED
@@ -0,0 +1,20 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ NI
2
+ -OEChem-03222417103D
3
+
4
+ 1 0 0 0 0 0 0 0 0999 V2000
5
+ 0.0000 0.0000 0.0000 Ni 0 2 0 0 0 0 0 0 0 0 0 0
6
+ M CHG 1 1 2
7
+ M END
8
+ > <OPENEYE_ISO_SMILES>
9
+ [Ni+2]
10
+
11
+ > <OPENEYE_INCHI>
12
+ InChI=1S/Ni/q+2
13
+
14
+ > <OPENEYE_INCHIKEY>
15
+ VEQPNABPJHWNSG-UHFFFAOYSA-N
16
+
17
+ > <FORMULA>
18
+ Ni+2
19
+
20
+ $$$$
metal_sdf/ZN_ideal.sdf ADDED
@@ -0,0 +1,20 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ZN
2
+ -OEChem-03222417123D
3
+
4
+ 1 0 0 0 0 0 0 0 0999 V2000
5
+ 0.0000 0.0000 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0
6
+ M CHG 1 1 2
7
+ M END
8
+ > <OPENEYE_ISO_SMILES>
9
+ [Zn+2]
10
+
11
+ > <OPENEYE_INCHI>
12
+ InChI=1S/Zn/q+2
13
+
14
+ > <OPENEYE_INCHIKEY>
15
+ PTFCDOFLOPIGGS-UHFFFAOYSA-N
16
+
17
+ > <FORMULA>
18
+ Zn+2
19
+
20
+ $$$$