@datagrok/bio 1.6.0 → 1.7.2
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/detectors.js +1 -1
- package/dist/package-test.js +147 -123
- package/dist/package.js +104 -117
- package/files/samples/sample_FASTA_DNA.csv +101 -0
- package/files/samples/sample_FASTA_PT.csv +101 -0
- package/files/samples/sample_FASTA_RNA.csv +101 -0
- package/files/{samples → tests}/peptides_complex_msa.csv +0 -0
- package/files/{samples → tests}/peptides_simple_msa.csv +0 -0
- package/files/{samples/testSmiles.csv → tests/sar-small.csv} +0 -0
- package/files/{samples → tests}/testDemog.csv +0 -0
- package/files/{samples → tests}/testHelm.csv +0 -0
- package/files/{samples → tests}/testId.csv +0 -0
- package/files/tests/testSmiles.csv +201 -0
- package/files/{samples → tests}/testSmiles2.csv +0 -0
- package/package.json +2 -2
- package/scripts/generate_fasta_csv_for_alphabets.R +70 -0
- package/src/package.ts +19 -1
- package/src/tests/convert-test.ts +41 -0
- package/src/tests/detectors-test.ts +12 -6
- package/src/utils/cell-renderer.ts +48 -48
- package/src/utils/multiple-sequence-alignment.ts +0 -1
- package/src/utils/notation-converter.ts +51 -98
- package/{test-Bio-34f75e5127b8-95c6fae9.html → test-Bio-34f75e5127b8-ac96da52.html} +2 -2
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@@ -0,0 +1,101 @@
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1
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+
id,sequence
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2
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1,TGTCTCAGCACCATCCAATTTGCGATTCGACCC
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3
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+
2,TGTCTCTCATCAAATCATCCCTATGGTGGCCCTAATT
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4
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3,ATTTATCAACGATCATCCCAACAAAGCGAAACCGTCAT
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5
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+
4,CGAGGCCAGCCCTCATCCAATAGAACACCTTCGTG
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6
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+
5,TGGGTCACCCTTCATCCCCCACTCCTACTAGGA
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7
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+
6,TTTATTCATCGGTCATCCACGTGCGTATACATATG
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8
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+
7,GACCTCAACTGTCCTCCGGGAGACATGCCCGAAAT
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9
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+
8,CTGCATCAGCTGTCATCCCCTGGTGAGGTTTCTTGTG
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10
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+
9,TATTTTCACCTATCATCGTTAATGGCTAACCGGCAT
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11
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+
10,CGCCTTCAGCGGACATCCTATACAGTCGGCCCACTT
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12
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+
11,ACGCTTCACCCCTCATCCATAACTTTTCGTAGTC
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13
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+
12,AATCCTCAACATTCATCGCGAAGTAAAGGTCCTTTA
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14
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+
13,TCGCTTTCAGCGCTCATCCCCAAATCTTCCCAAAAAG
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15
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+
14,CCATGTTCATCGATCATCCGTAACGTCATACTTAGT
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16
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+
15,CAAACTCATCATTTATCTATAGTCTTCCGCGAT
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17
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+
16,CGTTCTCAGCCTCATCCTATGTTCAGCCGGCGT
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18
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+
17,GTTAGTCATCGCTCATCCTGTCGGCAACTCCTTAC
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19
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+
18,GGTCGTCACCGTTCATCCTTCAGATCAGCAATGTGTAC
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20
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+
19,AGACATCAACTCTCAGCCTGCAATGATTACCGATA
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21
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+
20,TGTATTCATCCTCATCCCAGGTAATGTGACTATCT
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22
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+
21,ATGGTCAGCGTCCATCAGGAGAATTTTACATACG
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23
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+
22,TATCTTCAGCGGACATCCTATGTCGCGCACAGACAT
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24
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+
23,CCATACTCAGCTAGCATCCCAGACCGATCTCATCTC
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25
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24,TCCCTTCAGCTTTCATCCAGACGACTGTTCAAAAA
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26
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+
25,TCCGTTCAACACGCATCCTCTGACGAGACTCAAGA
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27
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26,CGCATCAGCGATCCTCCGGCAGTGTGGCCCGCTGA
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28
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+
27,TGCGCTCAACTTTCATCCTGGCGTCCAGGCGAG
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29
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+
28,TTTCTTCAGCGCTCATCAAAAGGTCCCAGCCATA
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30
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+
29,TCACGTCACCCATCATCCATCGGACAGACCCCCC
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31
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+
30,GATTGTTCAACCCTTATCTGAGCGTTATCCCGGCGAG
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32
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+
31,GAGCTTCATCCGTCATCCCACGAGAAGTACTGGTA
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33
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+
32,CCTGTTCATCCTTCATCCTGAGGTACAAACCCCCT
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34
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+
33,AGACGTCAGCCTTCACCGAGATTCTATTCCACATTA
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35
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+
34,GTGCGTCAGCAGTCATCCTTCTGAACCGGCGGATC
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36
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+
35,TTTGGTCAGCGATCATCCGTGCGATTGTTACGTCGG
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37
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+
36,TTGTTTCAGCTGTCATCCAACAAGCTGGCCTATC
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38
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+
37,CGGTGTCAGCCATCATTCGAACGAGTAGCCGCGGC
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39
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+
38,TGGGTTCACTCCTTCATCGGGTACGGACCCCAAGCA
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40
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+
39,CCTATTCATCCCCTCATCGAACAGATTAGCCGAAAC
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41
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+
40,GGAGGTCACCCTTCATCCTGGTACTGGCAAGA
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42
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+
41,GGCACTCAGCTCTCATCACGACTATTCGGCAGAGG
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43
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+
42,CGGTATCAACGGTCATCTAACTTGATGATTCCCTCA
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44
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+
43,GACTTTCACCAATCATCAGAGGGGTAGCACCTCGAA
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45
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+
44,AGACGTCAACCCGCATCAAACTGGTTGCACACCA
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46
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+
45,CAGTTCAGCAAATCATCCCTCTTGTACGACCCTAG
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47
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+
46,CCAAATCACCGATCATCTAAACCCCTAGACAGCGC
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48
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+
47,TCTGGTAAACCCTCATCCCCGATAAAGCAGCTATAA
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49
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+
48,ACTATTCAACCTCATCCGAGAGCCCGCTACGT
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50
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+
49,TACAAGTCAGCGGCCATCCGCCGATGTGCACTCAGC
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51
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+
50,TTTAGGTTCAGCAGTTTATCCTCCAAGTTTTTCCTCA
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52
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51,TCTATCTCAGCCTTCATCCAGAACGGTAGTCCTTGTT
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53
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+
52,GGGAGCTCAGCTCTCATCAAGATAGATCACCGATT
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54
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53,TGACTTCATCACTCATCCGACAGATCACCACTAA
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55
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+
54,GCTATCAGCCCTCATCAACTAAGGCGAGCGGAAA
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56
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55,TTTAATCAGCGGTCATCAACCCAGCGCGCACACACCG
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57
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56,TGGCATTCATCCGTCATCCAAACGTCCGCGACCATCA
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58
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57,TATGGTCAGCAGTCATCCGCAGCAGCAAACATGGA
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59
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58,AAGCTCATCGGTCAGCCGACGGTAAATACTAAAG
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60
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59,CCGTTCAGCCGACAACCGGGATTCCGCACAGCCT
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61
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60,TTAGTCATCGATCATCCGGGATCTTACGCGTTAT
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62
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61,GGTATCAGCATTCATCCCACAAACCAATAGCCCTCTA
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63
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+
62,TACCATCAGCTGTCATCGCGTGTAGGCAGACCACCTC
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64
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63,AGTTGTCAACCTCATCCAGACCTCCCTTCCTGAGA
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65
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+
64,ACCAGTCAGCGATCATCCGCATCTGTTCCCCCGCC
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66
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65,CTGGACCAGCTCACACCCTAGCGAGCAGGCAGGGAG
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67
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+
66,CTATCGTTCAGCGATCATCCACTGGCGGATCCTTGGG
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68
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+
67,AGATATCAGCGATCATCGCCGTGTCACACCTAGAC
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69
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+
68,GCGGTTCAGCATCATCCGTAAGTCGATTCCGACT
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70
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+
69,CCGCTTCATCGCTCATCCCTGGGGGGACGCAGAAT
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71
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70,GATTTCAACGATCATCCTCATCGACGTTGCCAGA
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72
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71,TGCCCTCAGCGATCATCCGATGGTGCAGGCCTCGG
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73
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72,CGTTATCAGGCCGTCATCCACGCTGGCTACGAGCCT
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74
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73,GCTGTTCACCGCTCATCCGATGGGTGATACATCGC
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75
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74,TGCCCTCAGCACCCATCCCAACGGTTAGTCCGGA
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76
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75,TGTCATCAGCGTTCATCTTTCGACCCGTACCAAAGC
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77
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76,GGTCCCAGCATTCATCTATTTCAGGCGTACTCGG
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78
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77,CCCTGTCAGCGGTCATCCCAGGGACGATCCGTACA
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79
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+
78,CGGGTTCAGCACTCATCCTGTTGGTTTACCGACTTA
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80
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+
79,TACAATCAGCGTTCATCCCGGGTTTTTCTCCTGCT
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81
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80,CGGCATCAGCTTCATCCATTGGGTTTGTCTTGA
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82
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81,CTCAATCAGGCTGTCATCCTCTGGGTTAGCCAATGG
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83
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82,TGCAATCAACGATTCATCCGGCTTCCTCCTCGGAT
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84
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83,AGGCTTCAGCTTTCATTAGGCAGACATTGCCATCCGA
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85
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84,CCTAGTCAGTAATTCATCACAAATGAAAGAACAGTC
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86
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85,TTCATTCAGCCCTCATCAGCCATGCCCCTCCGTC
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87
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86,GTCATCAACTCTCATCACTAACATCAAGCGAAT
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88
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87,GGTCTTCAACCATCATCCTGGGGATACACCTACT
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89
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88,TCGTCTCAGCCCTCATCCCACAGTCGATACCCCCC
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90
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+
89,AGAACTCAACCCTCAACCGGACAGGACCACTC
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91
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+
90,AGCCGTCAGCTATCATCCTCCTTATTTGTCATAGC
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92
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91,CGTTCAACGGTCATCCGTACCTGATCTCCTTGA
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93
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+
92,CGTTCTTCATCCCTCATCCGACATGGTAGACTGGGCC
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94
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93,TAGATTCAACGGTCATCCAGACCTACGTTCCCGACA
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95
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94,TCTGTCAGCCATCATCCGAGTCACCATCCTTGT
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96
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95,GGTTCTCAGCGTTCAGCCTGCCTGAGCCCGCGGCCA
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97
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96,AGTGTTCAGCATCATCCGAATAAGGCTGCAACTT
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98
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97,TTCGATCATCGGGCATCGCGGGGATTGTCCGACTG
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99
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98,TTTCATCAGCGTTCATCGAGGTGTGTACCCCAACTC
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100
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99,GTGCTTCAGCTCTCATCAGACGAAAGGGACGAGG
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101
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100,TCCGTTCATCAGTCATCTAGCGGCGCTATCGTAGTG
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@@ -0,0 +1,101 @@
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1
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id,sequence
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2
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1,MFITMFCMFWLFIFILMMLIFFMEAMIKPML
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3
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2,AQMTMFCIMFFLMLMFIIMIMFMILEAMKKMLNAI
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4
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3,ILMTMFCICWMIMIFFLLLIMFMLMAMMKMLIFL
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5
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4,FQMTMICMLFFLMMFMFDLIILFIMMEAMMKPDLMFI
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6
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5,LLMTMFCFFMMLLMFFMFMIMFMYFEAMKKFFILF
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7
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6,AMMTMFCFMLIMMFILLFIDIIMEAMLKLDNFI
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8
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7,LLMTMFCMILISMIMILMMIMFLMEAMKKIFFAV
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9
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8,LIMTMFCMLILIFMLMDFMIIMIFFEAMFKMLFLMF
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10
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9,FQMTMFCLMIFMWIFMMMMILDIFIEAMIKFINLFM
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11
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10,FLMTMFCILINIMIIWMIIMLMFEAMFKLDIIF
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12
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11,FFMTMFCMMIFLLLIMIIIMIMDMIMEAMKKMMDIII
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13
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12,IMMTMFCICLLFWLLFMLLIMDMMFEAMLKFIMMI
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14
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13,MQMTMFCFMLLLMFFMDIMIIMLLDEAMLKLDLIL
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15
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14,LQMTMFCIFWMLFMLFMLFIFFLFLEAMLKFINLI
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16
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15,IIMTMFCMIMIISIFFIIMIMLFIFEAMIKLDIIAM
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17
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16,FLMTMLCMCFILFFFLFMFIMLSFFLEALIKILILI
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18
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17,FQMTMFCMMIFLFIMWMIIFIIFFIFEAMKMLLLL
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19
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18,MFMTMFCMCIMFWIFDIIIIILFLIEAMLKLFFIIV
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20
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19,IMLMTMFCMFFFMWIFMFMLIIFSLILEAMMKPDIII
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21
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20,AFLTMFCFMWLLMLMFLFLIMIIIDEAMIKLFFL
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22
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21,FQMTMFCFLLMSFLMIIMIFILMFFDEAMFKILNFI
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23
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22,MIMTMFCMLMNLLMFFMLIILILMIEAMLKLMMAI
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24
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23,MIMTMFCMIILMFHMMMFLIFILYEAMKKLFNMIV
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25
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24,LFTMFCMCWMIMIFWIIILMIMIFLAMKKPMFLF
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26
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25,AFLMTMFCICWFLFFLFMILIMLMFFEAMKKFFLV
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27
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26,LLMTMFCMCMNMMMFMLIMMILMSYIEAMFKFFLI
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28
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27,LQLTMFCFILLIFLMILLILMILFEAMMKMFFAL
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29
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28,IQMTMFCMMMMFLMLFFIDIMFLMMEMMFKMDLMFF
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30
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29,MMTMFCIWIFMMILDMMFFIIMIIAMMMFLLIIV
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31
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30,FQMTMFCMMLFMFILWDIFIMISMLEAMMKLDIIM
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32
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31,LFMTMFCMMMNFMIFWLILIFFSLFEAMKKLILAM
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33
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32,AFMTMFCMFLWFILHLWIFFIMMLIMIEAMIKIDIAV
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34
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33,LLTMFCMILIFWHFMFMDIMMMMIFEAMLMIFIMI
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35
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34,IMMTMFCFCFLIFHMMIFDIMISMIEAMKKIIMLL
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36
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35,FMMTMFCMMMLFIIMFLIMMIDILLFIDEAMMKDFIL
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37
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36,IMMTMFCMIILFMFMFMMIIIMLFFMLEAMFKMMFF
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38
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+
37,LLMTMFCMLWMMLFIFFIMLIFISLFEAMKKIFIIM
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39
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+
38,FIMTMFCMMLLLFFFIILDIMLMFIEAMKKLLLL
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40
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+
39,IMMTMFCFMMMSMMFFFLIIIILFMFDMAMKILLI
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41
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+
40,MFMTMFCMFILILLLWIIDIMFMLDEAMKKPDFL
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42
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+
41,LIMTMFCMCMFLILWMMFIMLIIIEAMKKPIILI
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43
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+
42,AFMTMFCFMMMFMHFMLIFIFMIFMEAMKKFFLFLM
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44
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+
43,AFIQMTMLCMCMLLMFFLDIFIIIIFLDEAMMKPLMLL
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45
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44,LQMTMFCMFMIILFDMIMMMMMEAMLKIMIF
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46
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45,ALMTMFCFIWNSIFIFIFDILMILLIEAMFKMDNII
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47
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+
46,LMMTMFCLMLFSWLMWLMIIFIIMMILEAMLKPLFAFV
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48
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47,FFMTMFCMFFIMFLIFFLLLIMLFMMEAMLKIFL
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49
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48,LMMMTMFCIFMLLFFFFMFIMMMFDEAMFKMDMIL
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50
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+
49,QITMFCIFFMFIIMWLFFFLFFLFEAMLKMIMAL
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51
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+
50,IIMTMFCIMLILWIFLFIIIIMILIAMKKLILLL
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52
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+
51,ILMTMFCMMLIIFFFMLFFILIILDFFFEAMLKIDMMI
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53
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+
52,FIMTMFCMCWFILLIMMIIIFLIDEAMMKMFLMM
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54
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+
53,FIMTMFCMLLMFSLMFFMMMILIFYIEAMIKMMLFI
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55
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+
54,IQMTMFCMCWMFLHMMFLDILFIFLDEAMLKMIIFL
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56
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+
55,FMMTMFCMLILMMHLFFFIIMDMIEAMLKMDMLV
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57
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+
56,LMMTMFCMFINSMLLMMFILILMMLFEAMKKPFMIM
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58
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+
57,MLMTMFCLIMNFFMFLMFMIMMMEAMFKMLM
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59
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+
58,ILMTMFCLFFFSFFFILIMMIYIEAMLKIMMIL
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60
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+
59,IIMMTMFCMCLLMLMFWIIMIMISFLMEAMKKFLIAM
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61
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+
60,IFMTMFCMMFNSFLIFWIILMFFLLILEAMMKPLNLV
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62
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+
61,IFITMFCMILLSMLFILFDIFFIIMEIMKKFIIAF
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63
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+
62,IMMTMFCFCMIMFMFILFLILFLDEAMMKMLIL
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64
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+
63,IFMTMFCMFLMFMIMLLFDIFLSFFEAMKKFFIAV
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65
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+
64,IQMTMFCMIFFSMMFFMDMDIMIFIIEAMFKMNMLL
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66
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+
65,LFMTMFCMFLLMFILFFIIMDFYFFEAMKKPMLILL
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67
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+
66,AMMTMFCMLLMMFHMLDFIFDFFMEAMKKMMML
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68
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+
67,AIMTMFCMFLNLMLMMFIFMMIDEAMIKFLLFI
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69
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+
68,MFMTMFCMFIIFLIIMMDLIIMIIMLEAMIFILILLL
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70
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+
69,IFMTMFFMFMMIIFWLMWDLMIIFSIMIMAMIKLMMAL
|
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71
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+
70,ILMTMFCMMLFLLFFFLIIIIFSMMEAMMKPDIMM
|
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72
|
+
71,FFMTMFCMFFIFLHMIFFDIFLFFYLEAMMKPMFFI
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73
|
+
72,MFMTMFCMLWMFMLHIMFFLIMMMLFEAMFKFMLAF
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74
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+
73,AIMTMFCMMIMMIMLFFLLILMFLIEAMFKFIFFM
|
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75
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+
74,MMMTMFCMLMFWIIFIIFLIFILMIEAMFKMINIV
|
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76
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+
75,LLMTMFCMLIMLIMLWLMDIMMMLIEAMKKPLMFFL
|
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77
|
+
76,LQITMFIMMWILLFMIFIFILFFEAMMKFMLF
|
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78
|
+
77,ILMTMFCIFFIFFMFMFMFFIMFFLIEAMKKLDIML
|
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79
|
+
78,MLMTMLCMMMFSLLIFIFLDIIIFILEAMLKFMMI
|
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80
|
+
79,ILMTMFCMCMMMIMMIIIIMDSFLEAMKKPMMMI
|
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81
|
+
80,QMTMFCMMFFIIHMMIIFFMDLIMMLAMKKPDMAI
|
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82
|
+
81,LLMTMICILFFMFMFLMMLIIMFLYFEAMMKMLNII
|
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83
|
+
82,MMMMFCMFIFFIHFMLILIMLIYMMIMKIMMNML
|
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84
|
+
83,ALMTMFCMFIFFMLMMMIIIFFFFEAMMKMFIFV
|
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85
|
+
84,ALMTMFCMWLILMWFMIIILMMDEAMKKLLNIL
|
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86
|
+
85,LIIMTMFCMMLLLIIMMFLIFIFLLEAMIKFLLFLL
|
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87
|
+
86,MLMTMFCMLLMFHFLIMMILISYFEAMKKLIFML
|
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88
|
+
87,FIMTMFCMMIFIFFFMFDIILSMMAMFKIDLIM
|
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89
|
+
88,FMTMFCMMWLSLFFMFLILFFIFIEAMFKLMNFV
|
|
90
|
+
89,MMMTMMCMLLIMFLFMFIMFIFMLIEAMKKLDLLI
|
|
91
|
+
90,AFMTMFCFMFISWMMIIFMLIMFILFEAMMKMFFFL
|
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92
|
+
91,LIMTMFCMIWFIMHFLILMLIMILYLEAMFKPLIFF
|
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93
|
+
92,MIMTMFCMFINLWIFFLLDIFFLIMEAMKLDMIM
|
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94
|
+
93,LLMTMFCMFIIMLFFLFMFLIMFFIDEAMFKPLFIM
|
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95
|
+
94,FFMTMFCIFFMSLHLFMLLIIFMFDEAMKKMLLFI
|
|
96
|
+
95,IFFTMFLIFLLFIMMMIDMIIFILLEAMKKPMFII
|
|
97
|
+
96,MFMMTMFCFMIIFFMMMDIMIIMDFILEAMLKIFLIII
|
|
98
|
+
97,IIMTMFCMIINMLFFDLLIIILLEAMLKFDMFF
|
|
99
|
+
98,MLMTMFCMLLIMFMILILMFIFLLYDEAMKKMLMLI
|
|
100
|
+
99,LFMTMFCMLINSLIMIFFDIIIFLEAMFKFFLILL
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101
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+
100,FLMTMFCMMMFSMMMMFIIFMLLIEAMLKIFNAL
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@@ -0,0 +1,101 @@
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1
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id,sequence
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2
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+
1,AAGGCCAGCAAAGUCUUCACGAGAGCGCGGAAACUU
|
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3
|
+
2,AGGCCAUACGACUAAUUCUGAAUCUGCGGAAAUCA
|
|
4
|
+
3,GUGCCCGCAUCUUCAGUGGUGUAAUUUGCGGAUGCUCG
|
|
5
|
+
4,GGGCCAGAAUACAUAGCUAAGCAGCUGCGAACGGUA
|
|
6
|
+
5,CUGCCAGCCUUGAAAAGGCGGUCGCGCGGAGCUAA
|
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7
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+
6,AGGCCAGCUUCUCACUGUCUCGUUCGCGGAUAGCA
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8
|
+
7,UAGCCAGCAAUAUUAGUAGGAAUAGCGGAGGCCA
|
|
9
|
+
8,ACGCCAGUACCGCGCAUAGGAGCAGCGUACCCUA
|
|
10
|
+
9,AUGCCAGCUCAUCACCAUAGCCCUGCGGAUGGCCG
|
|
11
|
+
10,ACGCCAGCAAUAGCACCUAGUCCCUUGCGGACAUCA
|
|
12
|
+
11,CGGCCAGCUGCUCUCGGGGACUAGCGAAUGGGG
|
|
13
|
+
12,CUCCCAGCCAGACAUGCGUGAGUCUAGCGUAACAC
|
|
14
|
+
13,GGGCCAGCCUGAUUUGGCGCGAACGAGCGGAACGA
|
|
15
|
+
14,CUGUCCAGCAUUUGGGAGCAGUUCUAGCGCACGGCG
|
|
16
|
+
15,GCGCCAGCUCGUUUUGCGGUGUGCGUGCGGAACUA
|
|
17
|
+
16,UCGCCGGCCGUUGUUACCGGACAUGCGGCAAGUCU
|
|
18
|
+
17,GGGCCAGCGGUAACCGGAGGCGUGUGCGUAUGCUA
|
|
19
|
+
18,UGGCCAGUGUUAUCAUUGAUGGGCGCACAAAA
|
|
20
|
+
19,GGGCCAGCAAAUCGUAGGAAGUAAAUGCGCAUCCCA
|
|
21
|
+
20,GGGCCAGGAAUCAAUAAGUGCAGGAGCGUAACAU
|
|
22
|
+
21,UAUGCCAGCGGGCGAUGUGAAUAAUUCGCGGACCGGU
|
|
23
|
+
22,GUACCAGAAUAGAAUGCUAGAUACGGCGAAUUGCA
|
|
24
|
+
23,CGGCCAGCCCGCGGCAGCGCGUUAGCGGACGCGU
|
|
25
|
+
24,GUGCCAGCUCUGUUCCUCCGCUUAGGCGAAUCUG
|
|
26
|
+
25,GUGCCAGCGCAAUUCGCGAGCCAUGUGCGCAGCACG
|
|
27
|
+
26,AAGCCAGCCACGCCUGAGAGGCAUCCUCGCGGACGCC
|
|
28
|
+
27,UGCCUGUCGACGGCCGAGCGGCGGCGUACGAGC
|
|
29
|
+
28,CGGCCAGCGAUCUUUUUGUGGGGGGGCGCACAAAU
|
|
30
|
+
29,CAAGCCAGCAAGCUACAUAGGGUGUGCGGAGGUA
|
|
31
|
+
30,CGGCCAGCCCCACUUACGUAGUGUAGCGCAUUCUA
|
|
32
|
+
31,GGCCCAGCAACGUUCGAAUGCACCGGCGUAACCGC
|
|
33
|
+
32,UAGCCAGCUUCUUAACACAUGCACGAGCGAAGAACG
|
|
34
|
+
33,GAGGUAGCCUAACAAGGAUUAGUUUGGGCGGAUGACU
|
|
35
|
+
34,UGGCCUGACGUAACCAUUCGAACAGCGGACGCGG
|
|
36
|
+
35,GGCCAGCUUGUCUUAACCGAAUGAGCGAAAGUUU
|
|
37
|
+
36,GUGCCAGCGCGCGGCGACGCAACAGCGGUAGCGU
|
|
38
|
+
37,UUGCCAGCGUGUGGAGCCGAUUUGCGCAAUGUA
|
|
39
|
+
38,GACGCCAGCUCGGAGAUAGUGAUGAUGCGGAUAGGG
|
|
40
|
+
39,CAGCCAGAUCAUCGUAAGAGAGUGCGGAACCA
|
|
41
|
+
40,UUGCCAGGUAGCAUUCGCUGAGGGGCGGAGAGAA
|
|
42
|
+
41,CGGCCGGCGUGAGUAAGGUGCACUUGCGGAGUUGG
|
|
43
|
+
42,UGACCAGCCAGGCCCUGAUGAAUGCGGCGGAAUCUU
|
|
44
|
+
43,CAGCCAGCCCCGGCAAGGUAGCGUCAGCGGAUUGGA
|
|
45
|
+
44,AGGCCAGCAAGAAGCGCAGCACGCCGGGGACCAC
|
|
46
|
+
45,UCGCCAGCUAGUUGACAUAGAAUACGCGGACAAGUA
|
|
47
|
+
46,GUGCCUGCUUCAAAAGAGGGUCCGCGCACCCGG
|
|
48
|
+
47,GAGCCAGAUGGGCCAGGUGUAGUUGAGGACCCG
|
|
49
|
+
48,UGGCCUGCGGGCAUGUCAAGGUCAAGCGGAUAUA
|
|
50
|
+
49,GCGCCAGUGACCGUCUUAUGACUUAACGGGCUCA
|
|
51
|
+
50,GGCCAGAUGUCACGGUUUGCUGAGGCGGACGGA
|
|
52
|
+
51,ACGCCAGAUAUUCACGACCCGGGGCCGCGGAAGGUU
|
|
53
|
+
52,CUGCCAGCUUUUAUAAGCAGGUAUGUGCGCAUCAAUG
|
|
54
|
+
53,ACGCCAGUUACUGCAAAACGCACAGCGCACCCAC
|
|
55
|
+
54,GCGCCAGACUCGUAGGCUCGCUGGGUGCGGAUGUAA
|
|
56
|
+
55,GAGCCAGCAGUAGCGAUAGGUUGCCGCGGAGCCGG
|
|
57
|
+
56,AGGCCUGCUUGCCCCGGGAAUGGGCCUGCGUAGCUG
|
|
58
|
+
57,UAGCCAAGUGACAACUGUAGGUCGCGCGAAUGCCC
|
|
59
|
+
58,CAGCCAGCUGUUCUCAGCGUGGGAGCGGAAGCAG
|
|
60
|
+
59,CCUCCAGGUAUAUGGACGGCAGCUGCGGAUAUGA
|
|
61
|
+
60,CCGCCAGCGAACUAAAAAGGACGGCAGCGAAAUCUG
|
|
62
|
+
61,ACGCCAGCAAAAAACGGGUGUGUGUGCGGAUUUGA
|
|
63
|
+
62,GGACCAGUUAUGAUGUAGAGGAAGAGCAGAACAAUA
|
|
64
|
+
63,GGGCCAGCCGGUUCACCGGACGGUGCGGAAGGC
|
|
65
|
+
64,GGACCAGCGGCAGACCGACGCCUGUGCGUAUUAAA
|
|
66
|
+
65,GUGCCAGCGGUCUCCGCCAGUAUCGGCGUAUCUCA
|
|
67
|
+
66,UAGCCAGCUAAAUACUCACGGGUUUGCGGAACCCG
|
|
68
|
+
67,GUGCCAGCGCGGUUACAGGGCAGCAGGCGGACGACA
|
|
69
|
+
68,UGGCCAGCAGCCGACUCGCCAGUGCGGACUAC
|
|
70
|
+
69,GGCCACCGAGCACGGGUUGUACGUGCGGAUGAGCG
|
|
71
|
+
70,UAGCCAGCCCUAGUCAGACGAGAACGCGAAUAUGUGG
|
|
72
|
+
71,UUGGCCAGCGCAGCGUCAUCGCCGCGCGCAUGUG
|
|
73
|
+
72,CAGCCAGCCGCUCAUGAAAGCUGAGCGUAUUAA
|
|
74
|
+
73,CGGCCAGCUGUGAACACGCAGUAGCUGCGCAGUCC
|
|
75
|
+
74,AAGCCAGGUUUCGUCGCCCUGCUGGAUCGCAUCGCAG
|
|
76
|
+
75,UAGCCAGCUAGCUUUAGCGAAGGCAAGCGGCCGGAAC
|
|
77
|
+
76,GAGCCGGUAAAUGCCGCCGAGCAGCACCGGAUUAGC
|
|
78
|
+
77,CCAGCCAGCCAUGAUCACGCGUUCUCAGCGGAUGCGA
|
|
79
|
+
78,GGGCCAGCCUUUUACGCGUCCCCGCGUAGAAA
|
|
80
|
+
79,GGGCCAGCUUCACGAUGUACGACCCGGGGGAACCUG
|
|
81
|
+
80,GACCGUUGGCCGGUGAAGCAUCUGCGGAUGCAA
|
|
82
|
+
81,AGGCCAGGAAAUUCCUGAGAGAUAUCCGGACGCCC
|
|
83
|
+
82,AGGCCAGCCAUCAUACCCCUGUUGAAAAGGCGGAUAUGA
|
|
84
|
+
83,CAGCCAGGUGUCAUAAGCGGCCUCCGCGAAAGGA
|
|
85
|
+
84,GCGCCGGCGGUUGCAUCGGACCUAGCGCAUGCGC
|
|
86
|
+
85,GGGCCAGCGUGUUAAUUGUGAUCACGCGUAAAGUGU
|
|
87
|
+
86,UAGCCAGCUAUGGGACAAGUAAGGCGAACGCAU
|
|
88
|
+
87,GUGCCAGCAAUAAUACCUAAGAUUCAGCGGAGGAU
|
|
89
|
+
88,AGCCCCAGAUUUGUACCUCAGUCUGCGGCGGAGUGA
|
|
90
|
+
89,UGGCCAGUCUCAACGCAUGAGCACGCGAACGACA
|
|
91
|
+
90,AAGCCAGCCUUCGCUGGAUGGAUUUGCGCAACCUA
|
|
92
|
+
91,GUGCCAGUGAUUAACGGAUUCUGCUGCGGACUCCC
|
|
93
|
+
92,GGGCCGGAUACUCUGAUGCUGCAGAAGCGAAGUGAU
|
|
94
|
+
93,UUCGCCAGGAGAUAUCCUAUGGGUGGUGCGCAACAA
|
|
95
|
+
94,UAGCCACCUCAAUAUGCAAUGGUGCAGCGGAGGCGA
|
|
96
|
+
95,GCGCCAGCUAUUCUGGUGGGUCUCUGCGGAUACUG
|
|
97
|
+
96,GAGCCAGGGUACCUCAUUCGCCGCACGCGUAGCCUGA
|
|
98
|
+
97,GAGCCAGGAGGUUCGUUAGGAAUCUGCGGAAGGGA
|
|
99
|
+
98,AAACCAGGAUCAAUAACAAGAAGACGCGCACAGCGC
|
|
100
|
+
99,GAGCCAGCGGGUUUUUGAGGAGAUCUGCGGACGUUC
|
|
101
|
+
100,GAGCCAGCUACCGAAAGGGCACAGCGGACUUUACG
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
@@ -0,0 +1,201 @@
|
|
|
1
|
+
smiles
|
|
2
|
+
O=C1CN=C(c2ccccc2N1)C3CCCCC3
|
|
3
|
+
CN1C(=O)CN=C(c2ccccc12)C3CCCCC3
|
|
4
|
+
CCCCN1C(=O)CN=C(c2ccccc12)C3CCCCC3
|
|
5
|
+
CC(C)CCN1C(=O)CN=C(c2ccccc12)C3CCCCC3
|
|
6
|
+
O=C1CN=C(c2ccccc2N1CC3CCCCC3)C4CCCCC4
|
|
7
|
+
O=C1CN=C(c2cc(Cl)ccc2N1)C3CCCCC3
|
|
8
|
+
CN1C(=O)CN=C(c2cc(Cl)ccc12)C3CCCCC3
|
|
9
|
+
CCCCN1C(=O)CN=C(c2cc(Cl)ccc12)C3CCCCC3
|
|
10
|
+
CC(C)CCN1C(=O)CN=C(c2cc(Cl)ccc12)C3CCCCC3
|
|
11
|
+
O=C1CN=C(c2cc(Cl)ccc2N1CC3CCCCC3)C4CCCCC4
|
|
12
|
+
N#Cc1ccc2NC(=O)CN=C(c2c1)C3CCCCC3
|
|
13
|
+
CN1C(=O)CN=C(c2cc(C#N)ccc12)C3CCCCC3
|
|
14
|
+
CCCCN1C(=O)CN=C(c2cc(C#N)ccc12)C3CCCCC3
|
|
15
|
+
CC(C)CCN1C(=O)CN=C(c2cc(C#N)ccc12)C3CCCCC3
|
|
16
|
+
N#Cc1ccc2c(c1)C(=NCC(=O)N2CC3CCCCC3)C4CCCCC4
|
|
17
|
+
CN(C)c1ccc2NC(=O)CN=C(c2c1)C3CCCCC3
|
|
18
|
+
CN(C)c1ccc2c(c1)C(=NCC(=O)N2C)C3CCCCC3
|
|
19
|
+
CCCCN1C(=O)CN=C(c2cc(ccc12)N(C)C)C3CCCCC3
|
|
20
|
+
CC(C)CCN1C(=O)CN=C(c2cc(ccc12)N(C)C)C3CCCCC3
|
|
21
|
+
CN(C)c1ccc2c(c1)C(=NCC(=O)N2CC3CCCCC3)C4CCCCC4
|
|
22
|
+
O=C1CN=C(c2cc(F)ccc2N1)C3CCCCC3
|
|
23
|
+
CN1C(=O)CN=C(c2cc(F)ccc12)C3CCCCC3
|
|
24
|
+
CCCCN1C(=O)CN=C(c2cc(F)ccc12)C3CCCCC3
|
|
25
|
+
CC(C)CCN1C(=O)CN=C(c2cc(F)ccc12)C3CCCCC3
|
|
26
|
+
O=C1CN=C(c2cc(F)ccc2N1CC3CCCCC3)C4CCCCC4
|
|
27
|
+
O=C1CN=C(c2cc(Br)ccc2N1)C3CCCCC3
|
|
28
|
+
CN1C(=O)CN=C(c2cc(Br)ccc12)C3CCCCC3
|
|
29
|
+
CCCCN1C(=O)CN=C(c2cc(Br)ccc12)C3CCCCC3
|
|
30
|
+
CC(C)CCN1C(=O)CN=C(c2cc(Br)ccc12)C3CCCCC3
|
|
31
|
+
O=C1CN=C(c2cc(Br)ccc2N1CC3CCCCC3)C4CCCCC4
|
|
32
|
+
O=C1CN=C(c2cc(I)ccc2N1)C3CCCCC3
|
|
33
|
+
CN1C(=O)CN=C(c2cc(I)ccc12)C3CCCCC3
|
|
34
|
+
CCCCN1C(=O)CN=C(c2cc(I)ccc12)C3CCCCC3
|
|
35
|
+
CC(C)CCN1C(=O)CN=C(c2cc(I)ccc12)C3CCCCC3
|
|
36
|
+
O=C1CN=C(c2cc(I)ccc2N1CC3CCCCC3)C4CCCCC4
|
|
37
|
+
NC(=O)c1ccc2NC(=O)CN=C(c2c1)C3CCCCC3
|
|
38
|
+
CN1C(=O)CN=C(c2cc(ccc12)C(N)=O)C3CCCCC3
|
|
39
|
+
CCCCN1C(=O)CN=C(c2cc(ccc12)C(N)=O)C3CCCCC3
|
|
40
|
+
CC(C)CCN1C(=O)CN=C(c2cc(ccc12)C(N)=O)C3CCCCC3
|
|
41
|
+
NC(=O)c1ccc2c(c1)C(=NCC(=O)N2CC3CCCCC3)C4CCCCC4
|
|
42
|
+
O=C1CN=C(c2cc(ccc2N1)[N+](=O)[O-])C3CCCCC3
|
|
43
|
+
CN1C(=O)CN=C(c2cc(ccc12)[N+](=O)[O-])C3CCCCC3
|
|
44
|
+
CCCCN1C(=O)CN=C(c2cc(ccc12)[N+](=O)[O-])C3CCCCC3
|
|
45
|
+
CC(C)CCN1C(=O)CN=C(c2cc(ccc12)[N+](=O)[O-])C3CCCCC3
|
|
46
|
+
O=C1CN=C(c2cc(ccc2N1CC3CCCCC3)[N+](=O)[O-])C4CCCCC4
|
|
47
|
+
O=C1CN=C(c2ccccc2)c3ccccc3N1
|
|
48
|
+
CN1C(=O)CN=C(c2ccccc2)c3ccccc13
|
|
49
|
+
CCCCN1C(=O)CN=C(c2ccccc2)c3ccccc13
|
|
50
|
+
CC(C)CCN1C(=O)CN=C(c2ccccc2)c3ccccc13
|
|
51
|
+
O=C1CN=C(c2ccccc2)c3ccccc3N1CC4CCCCC4
|
|
52
|
+
O=C1CN=C(c2ccccc2)c3cc(Cl)ccc3N1
|
|
53
|
+
CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13
|
|
54
|
+
CCCCN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13
|
|
55
|
+
CC(C)CCN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13
|
|
56
|
+
O=C1CN=C(c2ccccc2)c3cc(Cl)ccc3N1CC4CCCCC4
|
|
57
|
+
N#Cc1ccc2NC(=O)CN=C(c3ccccc3)c2c1
|
|
58
|
+
CN1C(=O)CN=C(c2ccccc2)c3cc(C#N)ccc13
|
|
59
|
+
CCCCN1C(=O)CN=C(c2ccccc2)c3cc(C#N)ccc13
|
|
60
|
+
CC(C)CCN1C(=O)CN=C(c2ccccc2)c3cc(C#N)ccc13
|
|
61
|
+
N#Cc1ccc2c(c1)C(=NCC(=O)N2CC3CCCCC3)c4ccccc4
|
|
62
|
+
CN(C)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1
|
|
63
|
+
CN(C)c1ccc2c(c1)C(=NCC(=O)N2C)c3ccccc3
|
|
64
|
+
CCCCN1C(=O)CN=C(c2ccccc2)c3cc(ccc13)N(C)C
|
|
65
|
+
CC(C)CCN1C(=O)CN=C(c2ccccc2)c3cc(ccc13)N(C)C
|
|
66
|
+
CN(C)c1ccc2c(c1)C(=NCC(=O)N2CC3CCCCC3)c4ccccc4
|
|
67
|
+
O=C1CN=C(c2ccccc2)c3cc(F)ccc3N1
|
|
68
|
+
CN1C(=O)CN=C(c2ccccc2)c3cc(F)ccc13
|
|
69
|
+
CCCCN1C(=O)CN=C(c2ccccc2)c3cc(F)ccc13
|
|
70
|
+
CC(C)CCN1C(=O)CN=C(c2ccccc2)c3cc(F)ccc13
|
|
71
|
+
O=C1CN=C(c2ccccc2)c3cc(F)ccc3N1CC4CCCCC4
|
|
72
|
+
O=C1CN=C(c2ccccc2)c3cc(Br)ccc3N1
|
|
73
|
+
CN1C(=O)CN=C(c2ccccc2)c3cc(Br)ccc13
|
|
74
|
+
CCCCN1C(=O)CN=C(c2ccccc2)c3cc(Br)ccc13
|
|
75
|
+
CC(C)CCN1C(=O)CN=C(c2ccccc2)c3cc(Br)ccc13
|
|
76
|
+
O=C1CN=C(c2ccccc2)c3cc(Br)ccc3N1CC4CCCCC4
|
|
77
|
+
O=C1CN=C(c2ccccc2)c3cc(I)ccc3N1
|
|
78
|
+
CN1C(=O)CN=C(c2ccccc2)c3cc(I)ccc13
|
|
79
|
+
CCCCN1C(=O)CN=C(c2ccccc2)c3cc(I)ccc13
|
|
80
|
+
CC(C)CCN1C(=O)CN=C(c2ccccc2)c3cc(I)ccc13
|
|
81
|
+
O=C1CN=C(c2ccccc2)c3cc(I)ccc3N1CC4CCCCC4
|
|
82
|
+
NC(=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1
|
|
83
|
+
CN1C(=O)CN=C(c2ccccc2)c3cc(ccc13)C(N)=O
|
|
84
|
+
CCCCN1C(=O)CN=C(c2ccccc2)c3cc(ccc13)C(N)=O
|
|
85
|
+
CC(C)CCN1C(=O)CN=C(c2ccccc2)c3cc(ccc13)C(N)=O
|
|
86
|
+
NC(=O)c1ccc2c(c1)C(=NCC(=O)N2CC3CCCCC3)c4ccccc4
|
|
87
|
+
O=C1CN=C(c2ccccc2)c3cc(ccc3N1)[N+](=O)[O-]
|
|
88
|
+
CN1C(=O)CN=C(c2ccccc2)c3cc(ccc13)[N+](=O)[O-]
|
|
89
|
+
CCCCN1C(=O)CN=C(c2ccccc2)c3cc(ccc13)[N+](=O)[O-]
|
|
90
|
+
CC(C)CCN1C(=O)CN=C(c2ccccc2)c3cc(ccc13)[N+](=O)[O-]
|
|
91
|
+
O=C1CN=C(c2ccccc2)c3cc(ccc3N1CC4CCCCC4)[N+](=O)[O-]
|
|
92
|
+
COc1ccc(cc1)C2=NCC(=O)Nc3ccccc23
|
|
93
|
+
COc1ccc(cc1)C2=NCC(=O)N(C)c3ccccc23
|
|
94
|
+
CCCCN1C(=O)CN=C(c2ccc(cc2)OC)c3ccccc13
|
|
95
|
+
COc1ccc(cc1)C2=NCC(=O)N(CCC(C)C)c3ccccc23
|
|
96
|
+
COc1ccc(cc1)C2=NCC(=O)N(CC3CCCCC3)c4ccccc24
|
|
97
|
+
COc1ccc(cc1)C2=NCC(=O)Nc3ccc(Cl)cc23
|
|
98
|
+
COc1ccc(cc1)C2=NCC(=O)N(C)c3ccc(Cl)cc23
|
|
99
|
+
CCCCN1C(=O)CN=C(c2ccc(cc2)OC)c3cc(Cl)ccc13
|
|
100
|
+
COc1ccc(cc1)C2=NCC(=O)N(CCC(C)C)c3ccc(Cl)cc23
|
|
101
|
+
COc1ccc(cc1)C2=NCC(=O)N(CC3CCCCC3)c4ccc(Cl)cc24
|
|
102
|
+
COc1ccc(cc1)C2=NCC(=O)Nc3ccc(C#N)cc23
|
|
103
|
+
COc1ccc(cc1)C2=NCC(=O)N(C)c3ccc(C#N)cc23
|
|
104
|
+
CCCCN1C(=O)CN=C(c2ccc(cc2)OC)c3cc(C#N)ccc13
|
|
105
|
+
COc1ccc(cc1)C2=NCC(=O)N(CCC(C)C)c3ccc(C#N)cc23
|
|
106
|
+
COc1ccc(cc1)C2=NCC(=O)N(CC3CCCCC3)c4ccc(C#N)cc24
|
|
107
|
+
COc1ccc(cc1)C2=NCC(=O)Nc3ccc(cc23)N(C)C
|
|
108
|
+
COc1ccc(cc1)C2=NCC(=O)N(C)c3ccc(cc23)N(C)C
|
|
109
|
+
CCCCN1C(=O)CN=C(c2ccc(cc2)OC)c3cc(ccc13)N(C)C
|
|
110
|
+
COc1ccc(cc1)C2=NCC(=O)N(CCC(C)C)c3ccc(cc23)N(C)C
|
|
111
|
+
COc1ccc(cc1)C2=NCC(=O)N(CC3CCCCC3)c4ccc(cc24)N(C)C
|
|
112
|
+
COc1ccc(cc1)C2=NCC(=O)Nc3ccc(F)cc23
|
|
113
|
+
COc1ccc(cc1)C2=NCC(=O)N(C)c3ccc(F)cc23
|
|
114
|
+
CCCCN1C(=O)CN=C(c2ccc(cc2)OC)c3cc(F)ccc13
|
|
115
|
+
COc1ccc(cc1)C2=NCC(=O)N(CCC(C)C)c3ccc(F)cc23
|
|
116
|
+
COc1ccc(cc1)C2=NCC(=O)N(CC3CCCCC3)c4ccc(F)cc24
|
|
117
|
+
COc1ccc(cc1)C2=NCC(=O)Nc3ccc(Br)cc23
|
|
118
|
+
COc1ccc(cc1)C2=NCC(=O)N(C)c3ccc(Br)cc23
|
|
119
|
+
CCCCN1C(=O)CN=C(c2ccc(cc2)OC)c3cc(Br)ccc13
|
|
120
|
+
COc1ccc(cc1)C2=NCC(=O)N(CCC(C)C)c3ccc(Br)cc23
|
|
121
|
+
COc1ccc(cc1)C2=NCC(=O)N(CC3CCCCC3)c4ccc(Br)cc24
|
|
122
|
+
COc1ccc(cc1)C2=NCC(=O)Nc3ccc(I)cc23
|
|
123
|
+
COc1ccc(cc1)C2=NCC(=O)N(C)c3ccc(I)cc23
|
|
124
|
+
CCCCN1C(=O)CN=C(c2ccc(cc2)OC)c3cc(I)ccc13
|
|
125
|
+
COc1ccc(cc1)C2=NCC(=O)N(CCC(C)C)c3ccc(I)cc23
|
|
126
|
+
COc1ccc(cc1)C2=NCC(=O)N(CC3CCCCC3)c4ccc(I)cc24
|
|
127
|
+
COc1ccc(cc1)C2=NCC(=O)Nc3ccc(cc23)C(N)=O
|
|
128
|
+
COc1ccc(cc1)C2=NCC(=O)N(C)c3ccc(cc23)C(N)=O
|
|
129
|
+
CCCCN1C(=O)CN=C(c2ccc(cc2)OC)c3cc(ccc13)C(N)=O
|
|
130
|
+
COc1ccc(cc1)C2=NCC(=O)N(CCC(C)C)c3ccc(cc23)C(N)=O
|
|
131
|
+
COc1ccc(cc1)C2=NCC(=O)N(CC3CCCCC3)c4ccc(cc24)C(N)=O
|
|
132
|
+
COc1ccc(cc1)C2=NCC(=O)Nc3ccc(cc23)[N+](=O)[O-]
|
|
133
|
+
COc1ccc(cc1)C2=NCC(=O)N(C)c3ccc(cc23)[N+](=O)[O-]
|
|
134
|
+
CCCCN1C(=O)CN=C(c2ccc(cc2)OC)c3cc(ccc13)[N+](=O)[O-]
|
|
135
|
+
COc1ccc(cc1)C2=NCC(=O)N(CCC(C)C)c3ccc(cc23)[N+](=O)[O-]
|
|
136
|
+
COc1ccc(cc1)C2=NCC(=O)N(CC3CCCCC3)c4ccc(cc24)[N+](=O)[O-]
|
|
137
|
+
CC1N=C(c2ccccc2NC1=O)C3CCCCC3
|
|
138
|
+
CC1N=C(c2ccccc2N(C)C1=O)C3CCCCC3
|
|
139
|
+
CCCCN1C(=O)C(C)N=C(c2ccccc12)C3CCCCC3
|
|
140
|
+
CC(C)CCN1C(=O)C(C)N=C(c2ccccc12)C3CCCCC3
|
|
141
|
+
CC1N=C(c2ccccc2N(CC3CCCCC3)C1=O)C4CCCCC4
|
|
142
|
+
CC1N=C(c2cc(Cl)ccc2NC1=O)C3CCCCC3
|
|
143
|
+
CC1N=C(c2cc(Cl)ccc2N(C)C1=O)C3CCCCC3
|
|
144
|
+
CCCCN1C(=O)C(C)N=C(c2cc(Cl)ccc12)C3CCCCC3
|
|
145
|
+
CC(C)CCN1C(=O)C(C)N=C(c2cc(Cl)ccc12)C3CCCCC3
|
|
146
|
+
CC1N=C(c2cc(Cl)ccc2N(CC3CCCCC3)C1=O)C4CCCCC4
|
|
147
|
+
CC1N=C(c2cc(C#N)ccc2NC1=O)C3CCCCC3
|
|
148
|
+
CC1N=C(c2cc(C#N)ccc2N(C)C1=O)C3CCCCC3
|
|
149
|
+
CCCCN1C(=O)C(C)N=C(c2cc(C#N)ccc12)C3CCCCC3
|
|
150
|
+
CC(C)CCN1C(=O)C(C)N=C(c2cc(C#N)ccc12)C3CCCCC3
|
|
151
|
+
CC1N=C(c2cc(C#N)ccc2N(CC3CCCCC3)C1=O)C4CCCCC4
|
|
152
|
+
CC1N=C(c2cc(ccc2NC1=O)N(C)C)C3CCCCC3
|
|
153
|
+
CC1N=C(c2cc(ccc2N(C)C1=O)N(C)C)C3CCCCC3
|
|
154
|
+
CCCCN1C(=O)C(C)N=C(c2cc(ccc12)N(C)C)C3CCCCC3
|
|
155
|
+
CC(C)CCN1C(=O)C(C)N=C(c2cc(ccc12)N(C)C)C3CCCCC3
|
|
156
|
+
CC1N=C(c2cc(ccc2N(CC3CCCCC3)C1=O)N(C)C)C4CCCCC4
|
|
157
|
+
CC1N=C(c2cc(F)ccc2NC1=O)C3CCCCC3
|
|
158
|
+
CC1N=C(c2cc(F)ccc2N(C)C1=O)C3CCCCC3
|
|
159
|
+
CCCCN1C(=O)C(C)N=C(c2cc(F)ccc12)C3CCCCC3
|
|
160
|
+
CC(C)CCN1C(=O)C(C)N=C(c2cc(F)ccc12)C3CCCCC3
|
|
161
|
+
CC1N=C(c2cc(F)ccc2N(CC3CCCCC3)C1=O)C4CCCCC4
|
|
162
|
+
CC1N=C(c2cc(Br)ccc2NC1=O)C3CCCCC3
|
|
163
|
+
CC1N=C(c2cc(Br)ccc2N(C)C1=O)C3CCCCC3
|
|
164
|
+
CCCCN1C(=O)C(C)N=C(c2cc(Br)ccc12)C3CCCCC3
|
|
165
|
+
CC(C)CCN1C(=O)C(C)N=C(c2cc(Br)ccc12)C3CCCCC3
|
|
166
|
+
CC1N=C(c2cc(Br)ccc2N(CC3CCCCC3)C1=O)C4CCCCC4
|
|
167
|
+
CC1N=C(c2cc(I)ccc2NC1=O)C3CCCCC3
|
|
168
|
+
CC1N=C(c2cc(I)ccc2N(C)C1=O)C3CCCCC3
|
|
169
|
+
CCCCN1C(=O)C(C)N=C(c2cc(I)ccc12)C3CCCCC3
|
|
170
|
+
CC(C)CCN1C(=O)C(C)N=C(c2cc(I)ccc12)C3CCCCC3
|
|
171
|
+
CC1N=C(c2cc(I)ccc2N(CC3CCCCC3)C1=O)C4CCCCC4
|
|
172
|
+
CC1N=C(c2cc(ccc2NC1=O)C(N)=O)C3CCCCC3
|
|
173
|
+
CC1N=C(c2cc(ccc2N(C)C1=O)C(N)=O)C3CCCCC3
|
|
174
|
+
CCCCN1C(=O)C(C)N=C(c2cc(ccc12)C(N)=O)C3CCCCC3
|
|
175
|
+
CC(C)CCN1C(=O)C(C)N=C(c2cc(ccc12)C(N)=O)C3CCCCC3
|
|
176
|
+
CC1N=C(c2cc(ccc2N(CC3CCCCC3)C1=O)C(N)=O)C4CCCCC4
|
|
177
|
+
CC1N=C(c2cc(ccc2NC1=O)[N+](=O)[O-])C3CCCCC3
|
|
178
|
+
CC1N=C(c2cc(ccc2N(C)C1=O)[N+](=O)[O-])C3CCCCC3
|
|
179
|
+
CCCCN1C(=O)C(C)N=C(c2cc(ccc12)[N+](=O)[O-])C3CCCCC3
|
|
180
|
+
CC(C)CCN1C(=O)C(C)N=C(c2cc(ccc12)[N+](=O)[O-])C3CCCCC3
|
|
181
|
+
CC1N=C(c2cc(ccc2N(CC3CCCCC3)C1=O)[N+](=O)[O-])C4CCCCC4
|
|
182
|
+
CC1N=C(c2ccccc2)c3ccccc3NC1=O
|
|
183
|
+
CC1N=C(c2ccccc2)c3ccccc3N(C)C1=O
|
|
184
|
+
CCCCN1C(=O)C(C)N=C(c2ccccc2)c3ccccc13
|
|
185
|
+
CC(C)CCN1C(=O)C(C)N=C(c2ccccc2)c3ccccc13
|
|
186
|
+
CC1N=C(c2ccccc2)c3ccccc3N(CC4CCCCC4)C1=O
|
|
187
|
+
CC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O
|
|
188
|
+
CC1N=C(c2ccccc2)c3cc(Cl)ccc3N(C)C1=O
|
|
189
|
+
CCCCN1C(=O)C(C)N=C(c2ccccc2)c3cc(Cl)ccc13
|
|
190
|
+
CC(C)CCN1C(=O)C(C)N=C(c2ccccc2)c3cc(Cl)ccc13
|
|
191
|
+
CC1N=C(c2ccccc2)c3cc(Cl)ccc3N(CC4CCCCC4)C1=O
|
|
192
|
+
CC1N=C(c2ccccc2)c3cc(C#N)ccc3NC1=O
|
|
193
|
+
CC1N=C(c2ccccc2)c3cc(C#N)ccc3N(C)C1=O
|
|
194
|
+
CCCCN1C(=O)C(C)N=C(c2ccccc2)c3cc(C#N)ccc13
|
|
195
|
+
CC(C)CCN1C(=O)C(C)N=C(c2ccccc2)c3cc(C#N)ccc13
|
|
196
|
+
CC1N=C(c2ccccc2)c3cc(C#N)ccc3N(CC4CCCCC4)C1=O
|
|
197
|
+
CC1N=C(c2ccccc2)c3cc(ccc3NC1=O)N(C)C
|
|
198
|
+
CC1N=C(c2ccccc2)c3cc(ccc3N(C)C1=O)N(C)C
|
|
199
|
+
CCCCN1C(=O)C(C)N=C(c2ccccc2)c3cc(ccc13)N(C)C
|
|
200
|
+
CC(C)CCN1C(=O)C(C)N=C(c2ccccc2)c3cc(ccc13)N(C)C
|
|
201
|
+
CC1N=C(c2ccccc2)c3cc(ccc3N(CC4CCCCC4)C1=O)N(C)C
|
|
File without changes
|
package/package.json
CHANGED
|
@@ -2,7 +2,7 @@
|
|
|
2
2
|
"name": "@datagrok/bio",
|
|
3
3
|
"beta": false,
|
|
4
4
|
"friendlyName": "Bio",
|
|
5
|
-
"version": "1.
|
|
5
|
+
"version": "1.7.2",
|
|
6
6
|
"description": "Bio is a [package](https://datagrok.ai/help/develop/develop#packages) for the [Datagrok](https://datagrok.ai) platform",
|
|
7
7
|
"repository": {
|
|
8
8
|
"type": "git",
|
|
@@ -13,7 +13,7 @@
|
|
|
13
13
|
"@biowasm/aioli": ">=2.4.0",
|
|
14
14
|
"@datagrok-libraries/bio": "^2.5.0",
|
|
15
15
|
"@datagrok-libraries/utils": "^1.0.0",
|
|
16
|
-
"@datagrok-libraries/ml": "^2.0.
|
|
16
|
+
"@datagrok-libraries/ml": "^2.0.10",
|
|
17
17
|
"cash-dom": "latest",
|
|
18
18
|
"datagrok-api": "^1.4.12",
|
|
19
19
|
"dayjs": "latest",
|
|
@@ -0,0 +1,70 @@
|
|
|
1
|
+
require(tidyverse)
|
|
2
|
+
library(random)
|
|
3
|
+
|
|
4
|
+
alphabetDna <- c('A','C','G','T')
|
|
5
|
+
alphabetRna <- c('A','C','G','U')
|
|
6
|
+
alphabetPt <- c('G', 'L', 'Y', 'S', 'E', 'Q', 'D', 'N', 'F', 'A',
|
|
7
|
+
'K', 'R', 'H', 'C', 'V', 'P', 'W', 'I', 'M', 'T',)
|
|
8
|
+
|
|
9
|
+
toAlphabet <- function(v, a;ph){
|
|
10
|
+
paste(sapply(v, function(ci){ alph[ci]; }), collapse = '')
|
|
11
|
+
}
|
|
12
|
+
|
|
13
|
+
mutateString <- function(s, p){
|
|
14
|
+
|
|
15
|
+
}
|
|
16
|
+
|
|
17
|
+
seq <- toAlphabet(sample.int(4, 35, replace=TRUE), alphabet);
|
|
18
|
+
seqPt <- toAlphabet(sample.int(20, 35, replace=TRUE), alphabetPt);
|
|
19
|
+
seqDna <- toAlphabet(sample.int(4, 35, replace=TRUE), alphabetDna);
|
|
20
|
+
seqRna <- toAlphabet(sample.int(4, 35, replace=TRUE), alphabetRna);
|
|
21
|
+
# probability to mutate
|
|
22
|
+
seq_p1 <- c(100, 100, 100, 100, 100, 5, 2, 2, 50, 3,
|
|
23
|
+
100, 100, 7, 2, 2, 7, 2, 33, 100, 100,
|
|
24
|
+
100, 100, 100, 100, 100, 100, 100, 100, 100, 2,
|
|
25
|
+
100, 100, 100, 100, 100)
|
|
26
|
+
seq_p2 <- c(100, 100, 7, 2, 2, 7, 2, 33, 100, 100,
|
|
27
|
+
100, 100, 100, 100, 100, 100, 100, 100, 100, 2,
|
|
28
|
+
100, 100, 100, 100, 100, 5, 2, 2, 50, 3,
|
|
29
|
+
100, 100, 100, 100, 100)
|
|
30
|
+
|
|
31
|
+
# mutate string s with probability p and alphabet
|
|
32
|
+
seq_mutate <- function(s, p, alphabet){
|
|
33
|
+
# s <- seqDna
|
|
34
|
+
# p <- seq_p
|
|
35
|
+
# alphabet <- alphabetDna
|
|
36
|
+
res_s <- s
|
|
37
|
+
res_p <- p
|
|
38
|
+
for (i in 1:(str_length(res_s)*2)) {
|
|
39
|
+
pos <- sample.int(str_length(res_s), 1)
|
|
40
|
+
if (sample.int(100, 1) < res_p[pos]) {
|
|
41
|
+
cast <- sample.int(100, 1) # mutation type probabilty
|
|
42
|
+
if (0 < cast && cast <= 2 ) {
|
|
43
|
+
#insertion
|
|
44
|
+
res_s <- paste(substr(res_s, 1, pos), alphabet[sample.int(4, 1)], substr(res_s, pos+1, str_length(res_s)), collapse='', sep='')
|
|
45
|
+
res_p <- c(res_p[1:pos], c(100), res_p[(pos+1):length(res_p)])
|
|
46
|
+
#cat('insertion');
|
|
47
|
+
} else if (2 < cast && cast <= 4 ) {
|
|
48
|
+
# deletion
|
|
49
|
+
res_s <- paste(substr(res_s, 1, pos-1), substr(res_s, pos+1, str_length(res_s)), collapse = '', sep='')
|
|
50
|
+
res_p <- c(res_p[1: (pos-1)], res_p[(pos+1):length(res_p)])
|
|
51
|
+
#cat('deletion');
|
|
52
|
+
} else {
|
|
53
|
+
# replace
|
|
54
|
+
res_s <- paste(substr(res_s, 1, pos-1), alphabet[sample.int(4, 1)], substr(res_s, pos+1, str_length(res_s)), collapse='', sep='')
|
|
55
|
+
#cat('replace')
|
|
56
|
+
}
|
|
57
|
+
#cat(res, '\n')
|
|
58
|
+
}
|
|
59
|
+
}
|
|
60
|
+
res_s;
|
|
61
|
+
}
|
|
62
|
+
|
|
63
|
+
fastaDna_df <- data.frame(id = 1:100, sequence = sapply(1:100, function(id){ seq_mutate(seqDna, seq_p1, alphabetDna)}));
|
|
64
|
+
write_csv(fastaDna_df, 'D:/HOME/atanas/Datagrok/projs/public/packages/Bio/files/samples/sample_FASTA_DNA.csv');
|
|
65
|
+
|
|
66
|
+
fastaRna_df <- data.frame(id = 1:100, sequence = sapply(1:100, function(id){ seq_mutate(seqRna, seq_p2, alphabetRna)}));
|
|
67
|
+
write_csv(fastaRna_df, 'D:/HOME/atanas/Datagrok/projs/public/packages/Bio/files/samples/sample_FASTA_RNA.csv');
|
|
68
|
+
|
|
69
|
+
fastaPt_df <- data.frame(id = 1:100, sequence = sapply(1:100, function(id){ seq_mutate(seqPt, seq_p2, alphabetPt)}));
|
|
70
|
+
write_csv(fastaPt_df, 'D:/HOME/atanas/Datagrok/projs/public/packages/Bio/files/samples/sample_FASTA_PT.csv');
|
package/src/package.ts
CHANGED
|
@@ -21,6 +21,8 @@ import {getMacroMol} from './utils/atomic-works';
|
|
|
21
21
|
import {MacromoleculeSequenceCellRenderer} from './utils/cell-renderer';
|
|
22
22
|
import {Column} from 'datagrok-api/dg';
|
|
23
23
|
import {SEM_TYPES} from './utils/constants';
|
|
24
|
+
import { delay } from '@datagrok-libraries/utils/src/test';
|
|
25
|
+
import { TableView } from 'datagrok-api/dg';
|
|
24
26
|
|
|
25
27
|
//tags: init
|
|
26
28
|
export async function initBio(): Promise<void> {
|
|
@@ -173,6 +175,21 @@ export async function toAtomicLevel(df: DG.DataFrame, macroMolecule: DG.Column):
|
|
|
173
175
|
if (!checkInputColumn(macroMolecule, 'To Atomic Level'))
|
|
174
176
|
return;
|
|
175
177
|
|
|
178
|
+
let currentView: TableView;
|
|
179
|
+
for (let view of grok.shell.tableViews) {
|
|
180
|
+
if (df.name === view.name) {
|
|
181
|
+
currentView = view;
|
|
182
|
+
}
|
|
183
|
+
}
|
|
184
|
+
const file = await _package.files.readAsText('tests/sar-small.csv');
|
|
185
|
+
const df2 = DG.DataFrame.fromCsv(file);
|
|
186
|
+
const v = grok.shell.addTableView(df2);
|
|
187
|
+
setTimeout(()=> {
|
|
188
|
+
grok.shell.closeTable(df2);
|
|
189
|
+
v.close();
|
|
190
|
+
grok.shell.v = currentView;
|
|
191
|
+
}, 100);
|
|
192
|
+
|
|
176
193
|
const monomersLibFile = await _package.files.readAsText(HELM_CORE_LIB_FILENAME);
|
|
177
194
|
const monomersLibObject: any[] = JSON.parse(monomersLibFile);
|
|
178
195
|
const atomicCodes = getMolfilesFromSeq(macroMolecule, monomersLibObject);
|
|
@@ -181,7 +198,8 @@ export async function toAtomicLevel(df: DG.DataFrame, macroMolecule: DG.Column):
|
|
|
181
198
|
const col = DG.Column.fromStrings('regenerated', result);
|
|
182
199
|
col.semType = DG.SEMTYPE.MOLECULE;
|
|
183
200
|
col.tags[DG.TAGS.UNITS] = 'molblock';
|
|
184
|
-
df.columns.add(col);
|
|
201
|
+
df.columns.add(col, true);
|
|
202
|
+
|
|
185
203
|
}
|
|
186
204
|
|
|
187
205
|
|