Logo Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)
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Process a structure file
Publication files:

Submission ID: 9FO
File name: alatis_output_compound.sdf

Formula: C40H82O21
Compound mass: 899.0631999999962
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.88
  • Compound probability: 1.00

List of identified carbohydrate fragments:

  • C4H9O3
    Fragment probability: 0.81
    Fragment mass: 105.1121
    Fragment main chain atoms: [1, 3, 43, 5]
    Fragment all atoms: [1, 62, 63, 41, 142, 3, 66, 67, 43, 5, 70, 71, 7, 74, 75, 45]

  • C6H13O4
    Fragment probability: 0.79
    Fragment mass: 149.1645
    Fragment main chain atoms: [1, 3, 43, 5, 7, 45, 9]
    Fragment all atoms: [1, 62, 63, 41, 142, 3, 66, 67, 43, 5, 70, 71, 7, 74, 75, 45, 9, 78, 79, 11, 82, 83, 47]

  • C8H17O5
    Fragment probability: 0.78
    Fragment mass: 193.21690000000004
    Fragment main chain atoms: [1, 3, 43, 5, 7, 45, 9, 11, 47, 13]
    Fragment all atoms: [1, 62, 63, 41, 142, 3, 66, 67, 43, 5, 70, 71, 7, 74, 75, 45, 9, 78, 79, 11, 82, 83, 47, 13, 86, 87, 15, 90, 91, 49]

  • C10H21O6
    Fragment probability: 0.78
    Fragment mass: 237.26930000000007
    Fragment main chain atoms: [1, 3, 43, 5, 7, 45, 9, 11, 47, 13, 15, 49, 17]
    Fragment all atoms: [1, 62, 63, 41, 142, 3, 66, 67, 43, 5, 70, 71, 7, 74, 75, 45, 9, 78, 79, 11, 82, 83, 47, 13, 86, 87, 15, 90, 91, 49, 17, 94, 95, 19, 98, 99, 51]

  • C12H25O7
    Fragment probability: 0.77
    Fragment mass: 281.3217000000001
    Fragment main chain atoms: [1, 3, 43, 5, 7, 45, 9, 11, 47, 13, 15, 49, 17, 19, 51, 21, 23]
    Fragment all atoms: [1, 62, 63, 41, 142, 3, 66, 67, 43, 5, 70, 71, 7, 74, 75, 45, 9, 78, 79, 11, 82, 83, 47, 13, 86, 87, 15, 90, 91, 49, 17, 94, 95, 19, 98, 99, 51, 21, 102, 103, 23, 106, 107, 53]

  • C4H9O3
    Fragment probability: 0.81
    Fragment mass: 105.1121
    Fragment main chain atoms: [2, 4, 44, 6]
    Fragment all atoms: [2, 64, 65, 42, 143, 4, 68, 69, 44, 6, 72, 73, 8, 76, 77, 46]

  • C6H13O4
    Fragment probability: 0.79
    Fragment mass: 149.1645
    Fragment main chain atoms: [2, 4, 44, 6, 8, 46, 10]
    Fragment all atoms: [2, 64, 65, 42, 143, 4, 68, 69, 44, 6, 72, 73, 8, 76, 77, 46, 10, 80, 81, 12, 84, 85, 48]

  • C8H17O5
    Fragment probability: 0.78
    Fragment mass: 193.21690000000004
    Fragment main chain atoms: [2, 4, 44, 6, 8, 46, 10, 12, 48, 14]
    Fragment all atoms: [2, 64, 65, 42, 143, 4, 68, 69, 44, 6, 72, 73, 8, 76, 77, 46, 10, 80, 81, 12, 84, 85, 48, 14, 88, 89, 16, 92, 93, 50]

  • C10H21O6
    Fragment probability: 0.78
    Fragment mass: 237.26930000000007
    Fragment main chain atoms: [2, 4, 44, 6, 8, 46, 10, 12, 48, 14, 16, 50, 18]
    Fragment all atoms: [2, 64, 65, 42, 143, 4, 68, 69, 44, 6, 72, 73, 8, 76, 77, 46, 10, 80, 81, 12, 84, 85, 48, 14, 88, 89, 16, 92, 93, 50, 18, 96, 97, 20, 100, 101, 52]

  • C12H25O7
    Fragment probability: 0.77
    Fragment mass: 281.3217000000001
    Fragment main chain atoms: [2, 4, 44, 6, 8, 46, 10, 12, 48, 14, 16, 50, 18, 20, 52, 22, 24]
    Fragment all atoms: [2, 64, 65, 42, 143, 4, 68, 69, 44, 6, 72, 73, 8, 76, 77, 46, 10, 80, 81, 12, 84, 85, 48, 14, 88, 89, 16, 92, 93, 50, 18, 96, 97, 20, 100, 101, 52, 22, 104, 105, 24, 108, 109, 54]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [5, 7, 45, 9]
    Fragment all atoms: [5, 70, 71, 43, 7, 74, 75, 45, 9, 78, 79, 11, 82, 83, 47]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [5, 7, 45, 9, 11, 47, 13]
    Fragment all atoms: [5, 70, 71, 43, 7, 74, 75, 45, 9, 78, 79, 11, 82, 83, 47, 13, 86, 87, 15, 90, 91, 49]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [5, 7, 45, 9, 11, 47, 13, 15, 49, 17]
    Fragment all atoms: [5, 70, 71, 43, 7, 74, 75, 45, 9, 78, 79, 11, 82, 83, 47, 13, 86, 87, 15, 90, 91, 49, 17, 94, 95, 19, 98, 99, 51]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [5, 7, 45, 9, 11, 47, 13, 15, 49, 17, 19, 51, 21]
    Fragment all atoms: [5, 70, 71, 43, 7, 74, 75, 45, 9, 78, 79, 11, 82, 83, 47, 13, 86, 87, 15, 90, 91, 49, 17, 94, 95, 19, 98, 99, 51, 21, 102, 103, 23, 106, 107, 53]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [5, 7, 45, 9, 11, 47, 13, 15, 49, 17, 19, 51, 21, 23, 53, 25, 27]
    Fragment all atoms: [5, 70, 71, 43, 7, 74, 75, 45, 9, 78, 79, 11, 82, 83, 47, 13, 86, 87, 15, 90, 91, 49, 17, 94, 95, 19, 98, 99, 51, 21, 102, 103, 23, 106, 107, 53, 25, 110, 111, 27, 114, 115, 55]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [6, 8, 46, 10]
    Fragment all atoms: [6, 72, 73, 44, 8, 76, 77, 46, 10, 80, 81, 12, 84, 85, 48]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [6, 8, 46, 10, 12, 48, 14]
    Fragment all atoms: [6, 72, 73, 44, 8, 76, 77, 46, 10, 80, 81, 12, 84, 85, 48, 14, 88, 89, 16, 92, 93, 50]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [6, 8, 46, 10, 12, 48, 14, 16, 50, 18]
    Fragment all atoms: [6, 72, 73, 44, 8, 76, 77, 46, 10, 80, 81, 12, 84, 85, 48, 14, 88, 89, 16, 92, 93, 50, 18, 96, 97, 20, 100, 101, 52]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [6, 8, 46, 10, 12, 48, 14, 16, 50, 18, 20, 52, 22]
    Fragment all atoms: [6, 72, 73, 44, 8, 76, 77, 46, 10, 80, 81, 12, 84, 85, 48, 14, 88, 89, 16, 92, 93, 50, 18, 96, 97, 20, 100, 101, 52, 22, 104, 105, 24, 108, 109, 54]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [6, 8, 46, 10, 12, 48, 14, 16, 50, 18, 20, 52, 22, 24, 54, 26, 28]
    Fragment all atoms: [6, 72, 73, 44, 8, 76, 77, 46, 10, 80, 81, 12, 84, 85, 48, 14, 88, 89, 16, 92, 93, 50, 18, 96, 97, 20, 100, 101, 52, 22, 104, 105, 24, 108, 109, 54, 26, 112, 113, 28, 116, 117, 56]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [9, 11, 47, 13]
    Fragment all atoms: [9, 78, 79, 45, 11, 82, 83, 47, 13, 86, 87, 15, 90, 91, 49]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [9, 11, 47, 13, 15, 49, 17]
    Fragment all atoms: [9, 78, 79, 45, 11, 82, 83, 47, 13, 86, 87, 15, 90, 91, 49, 17, 94, 95, 19, 98, 99, 51]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [9, 11, 47, 13, 15, 49, 17, 19, 51, 21]
    Fragment all atoms: [9, 78, 79, 45, 11, 82, 83, 47, 13, 86, 87, 15, 90, 91, 49, 17, 94, 95, 19, 98, 99, 51, 21, 102, 103, 23, 106, 107, 53]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [9, 11, 47, 13, 15, 49, 17, 19, 51, 21, 23, 53, 25]
    Fragment all atoms: [9, 78, 79, 45, 11, 82, 83, 47, 13, 86, 87, 15, 90, 91, 49, 17, 94, 95, 19, 98, 99, 51, 21, 102, 103, 23, 106, 107, 53, 25, 110, 111, 27, 114, 115, 55]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [9, 11, 47, 13, 15, 49, 17, 19, 51, 21, 23, 53, 25, 27, 55, 29, 31]
    Fragment all atoms: [9, 78, 79, 45, 11, 82, 83, 47, 13, 86, 87, 15, 90, 91, 49, 17, 94, 95, 19, 98, 99, 51, 21, 102, 103, 23, 106, 107, 53, 25, 110, 111, 27, 114, 115, 55, 29, 118, 119, 31, 122, 123, 57]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [10, 12, 48, 14]
    Fragment all atoms: [10, 80, 81, 46, 12, 84, 85, 48, 14, 88, 89, 16, 92, 93, 50]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [10, 12, 48, 14, 16, 50, 18]
    Fragment all atoms: [10, 80, 81, 46, 12, 84, 85, 48, 14, 88, 89, 16, 92, 93, 50, 18, 96, 97, 20, 100, 101, 52]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [10, 12, 48, 14, 16, 50, 18, 20, 52, 22]
    Fragment all atoms: [10, 80, 81, 46, 12, 84, 85, 48, 14, 88, 89, 16, 92, 93, 50, 18, 96, 97, 20, 100, 101, 52, 22, 104, 105, 24, 108, 109, 54]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [10, 12, 48, 14, 16, 50, 18, 20, 52, 22, 24, 54, 26]
    Fragment all atoms: [10, 80, 81, 46, 12, 84, 85, 48, 14, 88, 89, 16, 92, 93, 50, 18, 96, 97, 20, 100, 101, 52, 22, 104, 105, 24, 108, 109, 54, 26, 112, 113, 28, 116, 117, 56]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [10, 12, 48, 14, 16, 50, 18, 20, 52, 22, 24, 54, 26, 28, 56, 30, 32]
    Fragment all atoms: [10, 80, 81, 46, 12, 84, 85, 48, 14, 88, 89, 16, 92, 93, 50, 18, 96, 97, 20, 100, 101, 52, 22, 104, 105, 24, 108, 109, 54, 26, 112, 113, 28, 116, 117, 56, 30, 120, 121, 32, 124, 125, 58]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [13, 15, 49, 17]
    Fragment all atoms: [13, 86, 87, 47, 15, 90, 91, 49, 17, 94, 95, 19, 98, 99, 51]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [13, 15, 49, 17, 19, 51, 21]
    Fragment all atoms: [13, 86, 87, 47, 15, 90, 91, 49, 17, 94, 95, 19, 98, 99, 51, 21, 102, 103, 23, 106, 107, 53]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [13, 15, 49, 17, 19, 51, 21, 23, 53, 25]
    Fragment all atoms: [13, 86, 87, 47, 15, 90, 91, 49, 17, 94, 95, 19, 98, 99, 51, 21, 102, 103, 23, 106, 107, 53, 25, 110, 111, 27, 114, 115, 55]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [13, 15, 49, 17, 19, 51, 21, 23, 53, 25, 27, 55, 29]
    Fragment all atoms: [13, 86, 87, 47, 15, 90, 91, 49, 17, 94, 95, 19, 98, 99, 51, 21, 102, 103, 23, 106, 107, 53, 25, 110, 111, 27, 114, 115, 55, 29, 118, 119, 31, 122, 123, 57]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [13, 15, 49, 17, 19, 51, 21, 23, 53, 25, 27, 55, 29, 31, 57, 33, 35]
    Fragment all atoms: [13, 86, 87, 47, 15, 90, 91, 49, 17, 94, 95, 19, 98, 99, 51, 21, 102, 103, 23, 106, 107, 53, 25, 110, 111, 27, 114, 115, 55, 29, 118, 119, 31, 122, 123, 57, 33, 126, 127, 35, 130, 131, 59]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [14, 16, 50, 18]
    Fragment all atoms: [14, 88, 89, 48, 16, 92, 93, 50, 18, 96, 97, 20, 100, 101, 52]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [14, 16, 50, 18, 20, 52, 22]
    Fragment all atoms: [14, 88, 89, 48, 16, 92, 93, 50, 18, 96, 97, 20, 100, 101, 52, 22, 104, 105, 24, 108, 109, 54]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [14, 16, 50, 18, 20, 52, 22, 24, 54, 26]
    Fragment all atoms: [14, 88, 89, 48, 16, 92, 93, 50, 18, 96, 97, 20, 100, 101, 52, 22, 104, 105, 24, 108, 109, 54, 26, 112, 113, 28, 116, 117, 56]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [14, 16, 50, 18, 20, 52, 22, 24, 54, 26, 28, 56, 30]
    Fragment all atoms: [14, 88, 89, 48, 16, 92, 93, 50, 18, 96, 97, 20, 100, 101, 52, 22, 104, 105, 24, 108, 109, 54, 26, 112, 113, 28, 116, 117, 56, 30, 120, 121, 32, 124, 125, 58]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [14, 16, 50, 18, 20, 52, 22, 24, 54, 26, 28, 56, 30, 32, 58, 34, 36]
    Fragment all atoms: [14, 88, 89, 48, 16, 92, 93, 50, 18, 96, 97, 20, 100, 101, 52, 22, 104, 105, 24, 108, 109, 54, 26, 112, 113, 28, 116, 117, 56, 30, 120, 121, 32, 124, 125, 58, 34, 128, 129, 36, 132, 133, 60]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [17, 19, 51, 21]
    Fragment all atoms: [17, 94, 95, 49, 19, 98, 99, 51, 21, 102, 103, 23, 106, 107, 53]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [17, 19, 51, 21, 23, 53, 25]
    Fragment all atoms: [17, 94, 95, 49, 19, 98, 99, 51, 21, 102, 103, 23, 106, 107, 53, 25, 110, 111, 27, 114, 115, 55]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [17, 19, 51, 21, 23, 53, 25, 27, 55, 29]
    Fragment all atoms: [17, 94, 95, 49, 19, 98, 99, 51, 21, 102, 103, 23, 106, 107, 53, 25, 110, 111, 27, 114, 115, 55, 29, 118, 119, 31, 122, 123, 57]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [17, 19, 51, 21, 23, 53, 25, 27, 55, 29, 31, 57, 33]
    Fragment all atoms: [17, 94, 95, 49, 19, 98, 99, 51, 21, 102, 103, 23, 106, 107, 53, 25, 110, 111, 27, 114, 115, 55, 29, 118, 119, 31, 122, 123, 57, 33, 126, 127, 35, 130, 131, 59]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [17, 19, 51, 21, 23, 53, 25, 27, 55, 29, 31, 57, 33, 35, 59, 37, 39]
    Fragment all atoms: [17, 94, 95, 49, 19, 98, 99, 51, 21, 102, 103, 23, 106, 107, 53, 25, 110, 111, 27, 114, 115, 55, 29, 118, 119, 31, 122, 123, 57, 33, 126, 127, 35, 130, 131, 59, 37, 134, 135, 39, 138, 139, 61]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [18, 20, 52, 22]
    Fragment all atoms: [18, 96, 97, 50, 20, 100, 101, 52, 22, 104, 105, 24, 108, 109, 54]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [18, 20, 52, 22, 24, 54, 26]
    Fragment all atoms: [18, 96, 97, 50, 20, 100, 101, 52, 22, 104, 105, 24, 108, 109, 54, 26, 112, 113, 28, 116, 117, 56]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [18, 20, 52, 22, 24, 54, 26, 28, 56, 30]
    Fragment all atoms: [18, 96, 97, 50, 20, 100, 101, 52, 22, 104, 105, 24, 108, 109, 54, 26, 112, 113, 28, 116, 117, 56, 30, 120, 121, 32, 124, 125, 58]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [18, 20, 52, 22, 24, 54, 26, 28, 56, 30, 32, 58, 34]
    Fragment all atoms: [18, 96, 97, 50, 20, 100, 101, 52, 22, 104, 105, 24, 108, 109, 54, 26, 112, 113, 28, 116, 117, 56, 30, 120, 121, 32, 124, 125, 58, 34, 128, 129, 36, 132, 133, 60]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [18, 20, 52, 22, 24, 54, 26, 28, 56, 30, 32, 58, 34, 36, 60, 38, 40]
    Fragment all atoms: [18, 96, 97, 50, 20, 100, 101, 52, 22, 104, 105, 24, 108, 109, 54, 26, 112, 113, 28, 116, 117, 56, 30, 120, 121, 32, 124, 125, 58, 34, 128, 129, 36, 132, 133, 60, 38, 136, 137, 40, 140, 141, 61]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [21, 23, 53, 25]
    Fragment all atoms: [21, 102, 103, 51, 23, 106, 107, 53, 25, 110, 111, 27, 114, 115, 55]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [21, 23, 53, 25, 27, 55, 29]
    Fragment all atoms: [21, 102, 103, 51, 23, 106, 107, 53, 25, 110, 111, 27, 114, 115, 55, 29, 118, 119, 31, 122, 123, 57]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [21, 23, 53, 25, 27, 55, 29, 31, 57, 33]
    Fragment all atoms: [21, 102, 103, 51, 23, 106, 107, 53, 25, 110, 111, 27, 114, 115, 55, 29, 118, 119, 31, 122, 123, 57, 33, 126, 127, 35, 130, 131, 59]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [21, 23, 53, 25, 27, 55, 29, 31, 57, 33, 35, 59, 37]
    Fragment all atoms: [21, 102, 103, 51, 23, 106, 107, 53, 25, 110, 111, 27, 114, 115, 55, 29, 118, 119, 31, 122, 123, 57, 33, 126, 127, 35, 130, 131, 59, 37, 134, 135, 39, 138, 139, 61]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [21, 23, 53, 25, 27, 55, 29, 31, 57, 33, 35, 59, 37, 39, 61, 40, 38]
    Fragment all atoms: [21, 102, 103, 51, 23, 106, 107, 53, 25, 110, 111, 27, 114, 115, 55, 29, 118, 119, 31, 122, 123, 57, 33, 126, 127, 35, 130, 131, 59, 37, 134, 135, 39, 138, 139, 61, 40, 140, 141, 38, 136, 137, 60]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [22, 24, 54, 26]
    Fragment all atoms: [22, 104, 105, 52, 24, 108, 109, 54, 26, 112, 113, 28, 116, 117, 56]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [22, 24, 54, 26, 28, 56, 30]
    Fragment all atoms: [22, 104, 105, 52, 24, 108, 109, 54, 26, 112, 113, 28, 116, 117, 56, 30, 120, 121, 32, 124, 125, 58]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [22, 24, 54, 26, 28, 56, 30, 32, 58, 34]
    Fragment all atoms: [22, 104, 105, 52, 24, 108, 109, 54, 26, 112, 113, 28, 116, 117, 56, 30, 120, 121, 32, 124, 125, 58, 34, 128, 129, 36, 132, 133, 60]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [22, 24, 54, 26, 28, 56, 30, 32, 58, 34, 36, 60, 38, 40, 61, 39, 37]
    Fragment all atoms: [22, 104, 105, 52, 24, 108, 109, 54, 26, 112, 113, 28, 116, 117, 56, 30, 120, 121, 32, 124, 125, 58, 34, 128, 129, 36, 132, 133, 60, 38, 136, 137, 40, 140, 141, 61, 39, 138, 139, 37, 134, 135, 59]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [22, 24, 54, 26, 28, 56, 30, 32, 58, 34, 36, 60, 38]
    Fragment all atoms: [22, 104, 105, 52, 24, 108, 109, 54, 26, 112, 113, 28, 116, 117, 56, 30, 120, 121, 32, 124, 125, 58, 34, 128, 129, 36, 132, 133, 60, 38, 136, 137, 40, 140, 141, 61]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [25, 27, 55, 29]
    Fragment all atoms: [25, 110, 111, 53, 27, 114, 115, 55, 29, 118, 119, 31, 122, 123, 57]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [25, 27, 55, 29, 31, 57, 33]
    Fragment all atoms: [25, 110, 111, 53, 27, 114, 115, 55, 29, 118, 119, 31, 122, 123, 57, 33, 126, 127, 35, 130, 131, 59]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [25, 27, 55, 29, 31, 57, 33, 35, 59, 37, 39, 61, 40, 38, 60, 36, 34]
    Fragment all atoms: [25, 110, 111, 53, 27, 114, 115, 55, 29, 118, 119, 31, 122, 123, 57, 33, 126, 127, 35, 130, 131, 59, 37, 134, 135, 39, 138, 139, 61, 40, 140, 141, 38, 136, 137, 60, 36, 132, 133, 34, 128, 129, 58]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [25, 27, 55, 29, 31, 57, 33, 35, 59, 37]
    Fragment all atoms: [25, 110, 111, 53, 27, 114, 115, 55, 29, 118, 119, 31, 122, 123, 57, 33, 126, 127, 35, 130, 131, 59, 37, 134, 135, 39, 138, 139, 61]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [25, 27, 55, 29, 31, 57, 33, 35, 59, 37, 39, 61, 40, 38]
    Fragment all atoms: [25, 110, 111, 53, 27, 114, 115, 55, 29, 118, 119, 31, 122, 123, 57, 33, 126, 127, 35, 130, 131, 59, 37, 134, 135, 39, 138, 139, 61, 40, 140, 141, 38, 136, 137, 60]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [26, 28, 56, 30]
    Fragment all atoms: [26, 112, 113, 54, 28, 116, 117, 56, 30, 120, 121, 32, 124, 125, 58]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [26, 28, 56, 30, 32, 58, 34, 36, 60, 38, 40, 61, 39, 37, 59, 35, 33]
    Fragment all atoms: [26, 112, 113, 54, 28, 116, 117, 56, 30, 120, 121, 32, 124, 125, 58, 34, 128, 129, 36, 132, 133, 60, 38, 136, 137, 40, 140, 141, 61, 39, 138, 139, 37, 134, 135, 59, 35, 130, 131, 33, 126, 127, 57]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [26, 28, 56, 30, 32, 58, 34]
    Fragment all atoms: [26, 112, 113, 54, 28, 116, 117, 56, 30, 120, 121, 32, 124, 125, 58, 34, 128, 129, 36, 132, 133, 60]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [26, 28, 56, 30, 32, 58, 34, 36, 60, 38, 40, 61, 39, 37]
    Fragment all atoms: [26, 112, 113, 54, 28, 116, 117, 56, 30, 120, 121, 32, 124, 125, 58, 34, 128, 129, 36, 132, 133, 60, 38, 136, 137, 40, 140, 141, 61, 39, 138, 139, 37, 134, 135, 59]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [26, 28, 56, 30, 32, 58, 34, 36, 60, 38]
    Fragment all atoms: [26, 112, 113, 54, 28, 116, 117, 56, 30, 120, 121, 32, 124, 125, 58, 34, 128, 129, 36, 132, 133, 60, 38, 136, 137, 40, 140, 141, 61]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [29, 31, 57, 33, 35, 59, 37, 39, 61, 40, 38, 60, 36, 34, 58, 32, 30]
    Fragment all atoms: [29, 118, 119, 55, 31, 122, 123, 57, 33, 126, 127, 35, 130, 131, 59, 37, 134, 135, 39, 138, 139, 61, 40, 140, 141, 38, 136, 137, 60, 36, 132, 133, 34, 128, 129, 58, 32, 124, 125, 30, 120, 121, 56]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [29, 31, 57, 33]
    Fragment all atoms: [29, 118, 119, 55, 31, 122, 123, 57, 33, 126, 127, 35, 130, 131, 59]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [29, 31, 57, 33, 35, 59, 37, 39, 61, 40, 38, 60, 36, 34]
    Fragment all atoms: [29, 118, 119, 55, 31, 122, 123, 57, 33, 126, 127, 35, 130, 131, 59, 37, 134, 135, 39, 138, 139, 61, 40, 140, 141, 38, 136, 137, 60, 36, 132, 133, 34, 128, 129, 58]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [29, 31, 57, 33, 35, 59, 37]
    Fragment all atoms: [29, 118, 119, 55, 31, 122, 123, 57, 33, 126, 127, 35, 130, 131, 59, 37, 134, 135, 39, 138, 139, 61]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [29, 31, 57, 33, 35, 59, 37, 39, 61, 40, 38]
    Fragment all atoms: [29, 118, 119, 55, 31, 122, 123, 57, 33, 126, 127, 35, 130, 131, 59, 37, 134, 135, 39, 138, 139, 61, 40, 140, 141, 38, 136, 137, 60]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [30, 32, 58, 34, 36, 60, 38, 40, 61, 39, 37, 59, 35, 33]
    Fragment all atoms: [30, 120, 121, 56, 32, 124, 125, 58, 34, 128, 129, 36, 132, 133, 60, 38, 136, 137, 40, 140, 141, 61, 39, 138, 139, 37, 134, 135, 59, 35, 130, 131, 33, 126, 127, 57]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [30, 32, 58, 34]
    Fragment all atoms: [30, 120, 121, 56, 32, 124, 125, 58, 34, 128, 129, 36, 132, 133, 60]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [30, 32, 58, 34, 36, 60, 38, 40, 61, 39, 37]
    Fragment all atoms: [30, 120, 121, 56, 32, 124, 125, 58, 34, 128, 129, 36, 132, 133, 60, 38, 136, 137, 40, 140, 141, 61, 39, 138, 139, 37, 134, 135, 59]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [30, 32, 58, 34, 36, 60, 38]
    Fragment all atoms: [30, 120, 121, 56, 32, 124, 125, 58, 34, 128, 129, 36, 132, 133, 60, 38, 136, 137, 40, 140, 141, 61]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [33, 35, 59, 37, 39, 61, 40, 38, 60, 36, 34]
    Fragment all atoms: [33, 126, 127, 57, 35, 130, 131, 59, 37, 134, 135, 39, 138, 139, 61, 40, 140, 141, 38, 136, 137, 60, 36, 132, 133, 34, 128, 129, 58]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [33, 35, 59, 37]
    Fragment all atoms: [33, 126, 127, 57, 35, 130, 131, 59, 37, 134, 135, 39, 138, 139, 61]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [33, 35, 59, 37, 39, 61, 40, 38]
    Fragment all atoms: [33, 126, 127, 57, 35, 130, 131, 59, 37, 134, 135, 39, 138, 139, 61, 40, 140, 141, 38, 136, 137, 60]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [34, 36, 60, 38, 40, 61, 39, 37]
    Fragment all atoms: [34, 128, 129, 58, 36, 132, 133, 60, 38, 136, 137, 40, 140, 141, 61, 39, 138, 139, 37, 134, 135, 59]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [34, 36, 60, 38]
    Fragment all atoms: [34, 128, 129, 58, 36, 132, 133, 60, 38, 136, 137, 40, 140, 141, 61]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [37, 39, 61, 40, 38]
    Fragment all atoms: [37, 134, 135, 59, 39, 138, 139, 61, 40, 140, 141, 38, 136, 137, 60]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
P336AOM
4XWL
4EC4
3FFR
2AJS
4POP
6MLS
6OL9
6ASP
4W8O
6HOS
5NIR
3B1Q
5UTU
5L8N
3CC1
2F1F
4KL9
2AAW
1VG9
4HS7
6CJ6
4M6Z
6H7D
6FUV
6I7I
5XAW
3A9F
2VLH
1WMA
3FKH
6C5B
3RJD
6MXT
1T0T
4BGU
4G61
6MO3
4U6T
6AOL
4XJY
6DYT
3F7G
5J81
4ZCS
6DXY
3CMB
6MPD
1ZZM
5NQD
3FD3
1Y4L
3TGW
6JU1
4XVX
2I02
4KVJ
6ECG
2IZ0
2HR7
4Z5Q
3KLT
6DZ5
4KR5
3BHJ
2IZ1
3QNL
3R56
2VLF
6QF3
4MN3
6CSY
6MQQ
6F9V
6MME
2AOA
5ZB2
4N4D
1OXN
3UTO
6DUR
6DVX
1OY7
2YCP
2YHK
4KIH
5L2V
2YCT
5L8I
4RLJ
3ZKK
1OXQ
3H4Q
2AFV
6H2Y
2Y2U
5LKJ
4INN
PG04ODT
4RX5
6FUL
5C3D
5AAN
5E5S
2WYI
6CJ6
5HLR
3SWI
4N4D
5J06
3IT0
4I0U
4AJ0
5CTJ
6HHE
4C4A
5JEI
5C4C
5OV9
3CN9
5FUM
5FUS
4I4D
4MHW
3Q1I
3ATU
3P53
5MOL
5HSS
5YVL
4R36
6CF9
5O6Y
5FOQ
4A5G
3IPO
4YK5
5E5P
4MUU
5BQE
3LO1
5ZB2
5EYI
3ZLT
5CUI
5C4E
5C47
4G62
6GSZ
2Y23
4E9C
5UQD
5N84
4R2Z
5E67
6FSE
5VGO
3UCX
4PT1
5XEM
5J0B
3IT1
6G1Z
5EJ0
5JLP
5C7T
4POV
5N78
5N77
4MAD
3TGW
5ZZ0
4MES
4POP
2VJI
5GNL
6G20
5EYG
6H2V
5NS9
3TZZ
3A4G
6HUR
5E63
5C4D
5Z2L
5DD2
5LO7
5CFS
4XUX
5FQQ
4NEO
6C5I
6EPA
6H27
5WY9
5FQI
5C7Q
5C1G
5JLR
4X22
2CU9
6FUK
4II2
5UKV
4KR5
5KUP
4Z7J
6FSD
3TIV
4R37
1PE4ZX8
4AJ9
5LF4
4NLY
3DHI
1ND5
3TB0
5XZM
3HTN
5V2C
4XSC
5LEX
5O3P
4NLS
4A5G
6QI4
5AOV
4GE8
4ZY2
6MFC
4K3N
4ZYQ
4WMO
5JOR
6AVN
6IBI
2Y31
2QLP
3SSA
3KQX
6EE2
4JLR
4ZY1
6JFJ
2F1F
4NLT
5IT8
4ALX
3PYB
2IDB
5JDG
5IFA
5J88
5OXO
2HRD
5OFQ
6I7G
4R76
4R6T
4ROQ
4OE5
5LF7
6BQT
5CDH
4K8H
5OXP
3T8W
3N4R
3LEW
5XVZ
2OEC
3KR5
2QXX
5JDH
3N4S
4H4I
4RZL
6H6P
4AG3
4C1U
6F0O
2XCU
4ZY0
4Z7E
1TM7
4LH0
2ZYR
4DN7
5TZR
4B4L
3KQZ
4KZS
6DY6
5CBM
3DWP
6MSO
5JC9
1TO1
3RIT
5LAK
5H1W
4DOS
4GBU
6FVL
3KB6
4X2T
1ND6
4MQ1
4MHW
3KR4
5E9S
4JNY
2FXA
5G0A
4ZX9
2HG1
5UR9
4XWL
4ON3
4MOJ
4NLO
4UOP
3MOF
5YPS
4UOJ
5T77
4L8P
4ECG
6N9Q
6FVM
5XLW
6EUE
6N9R
4RJD
4UY1
5J1G
3Q3O
5LF0
5LF6
4C08
3P53
3UPC
4QLA
3WIP
4RKE
5GJN
6G3O
4RUS
4NZB
1U0Z
4K5Y
3GOX
5G1A
4PHU
6NC8
5W7B
4BA2
5LF3
2XZL
5SX5
4CP9
2O8T
4AFN
5WS3
5V9H
5BY1
3SWS
1G8I
6O4E
3Q6Y
4UVG
5UNI
4NAJ
4WN0
1X2T
2YGY
6HAA
4MQ2
4GSN
5V3Z
5SY3
2J0R
2OUI
5FV0
4KRY
2XZO
4LV4
2OD5
6O4C
4YBB
5B4P
2WKJ
6EEE
2BI1
4R7M
4MSP
6B88
6HAC
1XRU
1Q0Z
5V2P
1MWQ
4J2H
3DT4
3WA3
4RXG
6R7R
2QS3
6A3K
4YV5
5DS3
6NSV
6I4U
3L19
6HC3
6FRG
4LH2
4BWL
5NS9
5LEY
2ZAD
4NLW
5Y0T
3CSB
4NLQ
4MES
5C78
5J5B
3ZKL
2AFH
2HAW
5EDF
4WCA
4NLR
2VSH
1TM1
6GHJ
6BCY
6R3P
3DWA
6I7J
2VNU
5UHX
4MOM
3VPQ
2WHI
2EXL
6EUC
2QS1
5MUM
2QI9
6O4D
6I7V
3E9I
5U56
3IT0
5OXK
3E2Q
4POV
3GUU
5OQP
2YP0
4GXM
3V1D
5XZN
6JIP
4EQU
4NXO
6MD6
2CW9
6OHA
5N7J
5JDL
4RP9
4DW5
6H5A
5ITO
4WIP
4ZFA
5HYA
5IQO
3CKA
5UC0
4EP6
4C1T
5YNX
4UUI
5GZK
5JFN
2QS2
3DWQ
5HXE
4OX2
5LDQ
1K87
4AUM
6H5B
4H41
6QX6
5DQN
3WIC
4MKJ
6BKT
2HCH
4N4D
6FKU
6HB4
1V74
5DPZ
4OJN
1Y10
3SLH
2X8J
2OJT
6N6O
5HXH
3GKW
4O8I
6A93
3WID
4GWE
6GSZ
6I2V
4UX7
6U83
3DT7
4ZF6
5HYV
3DIL
2PAN
5HUT
3IE5
6NC9
6AAE
4JO4
4NLU
1TMG
4HLJ
2F34
3ZVR
1SCF
4X89
4C1L
3RNF
4KIH
2EV1
4DKL
1P7K
3K4C
3SQG
4AOQ
2H8M
6JRF
2PLR
2WPH
2JLH
6A94
5UMN
4RE9
2FAF
1JSL
5LE5
5SX4
4ZOH
2P05
3MOH
4GW3
4HYQ
5K0A
6CK8
4MG3
4I4K
1ZX8
4KTR
5J8A
2BYN
4BGU
3M86
5HXC
5H9M
1TM5
3QLE
5LF1
3WA2
5A35
4P7Y
6DT1
5FPQ
5U81
4G86
1S7G
4XXA
1TK0
3L4M
2WNN
5KF7
6R5W
6RYV
5M8B
4N4B
4XEE
2CI8
2F35
2OBD
2F21
1TK5
3DHH
1ZCN
3E2R
6H30
4S38
4GNO
1KF6
4LGZ
5VNV
6BD1
3LEV
3PSY
4NLX
6EDH
3FO5
1TM4
4P34
4JX2
5JKV
5ZTC
5LDV
5JYB
3F4R
5SY2
6C9M
5LCN
4XNV
3RPM
3BX8
5XO6
5G1B
6EFH
1YT1
5OXL
6GIT
4COM
2X4F
4QCL
3MOE
3H7C
5L7P
4A0T
4ZNR
4DQL
3HHL
3DTB
5U51
4HS9
4NZY
4LH3
2YCP
5UGR
6F08
6ABS
5CE5
3O6O
2YK5
4NLV
4O8H
3ZQW
5WER
6RZ6
4CXP
4H6K
5WH8
5J7L
3F43
5W95
4ZMQ
4O3T
5J91
6FN0
4X88
3ZUC
2FYP
1XVI
3RDU
3OWA
5ELE
3E2S
5D3K
5LEZ
3QJ5
4RKF
2XYJ
1TK8
2GFD
6MCJ
6AF7
4N1I
5G1C
6QAZ
4G1I
1O57
4KVK
4J0G
5HWX
4BRW
2JEA
5CK9
2WSW
1TM3
2YK7
4NLP
4GUD
2GQP
4OBM
2BI2
3ZU8
4K05
3V5U
6AXK
5JDM
4BU1
3UUW
1Y11
6BCR
5XG9
4POP
3NDA
4NB7
2XFW
3ZV7
5K30
4C4E
4QL0
5L88
2G8Y
5HKY
2AZW
6NSW
3ZDG
6F9U
2FQP
5E4Z
1K24
4PCV
3VWV
3FDS
5CUI
2P09
4AT7
6NSY
5WQ3
5JDF
3P85
3MCQ
2PNF
4N3V
5VE2
4KTP
2YOZ
4J0C
5TD7
5EOE
4LBA
3Q1I
5JDN
5G3W
6A7V
6EWK
6EUB
4MUU
6NSZ
4P3K
5G09
3H7K
4YW9
6O4B
6E8Q
4PV4
4P2G
2BI3
4JNZ
3TQ6
6IS8
3F4T
1JSR
4JDV
4WK6
6RZ5
3HZP
3M62
5CI5
4N2Z
3MXA
5THK
3RDS
6IJF
3RN9
3GNM
4B1Y
4E12
5JDQ
6E4B
3T0V
5N6V
3Q2L
2BI5
4XT0
5HWY
2YNM
6GJK
5H6H
4GQ6
4JJZ
3C8Z
2XRM
3PYA
3PRS
5LHJ
4ZF7
4ZJG
4BE9
4BW9
4KVL
4LH1
2ZZA
6H59
6R9S
3VUR
1U2O
6GTV
4EMQ
4Z48
5JUV
3U9R
3KLT
4K7V
3Q3N
2BI9
3DIQ
6HSW
3DIM
2BHX
5FOR
5E4K
5VMO
3G7N
6GXS
6HAN
4E13
4ZLR
4CJ8
4JK4
4WR2
6HA9
3UCX
3LTM
4KH9
5CHS
2YK6
5UL0
3UEC
3DAO
4IP7
4YD3
5HGX
4XFY
6UXE
5CGM
5A6S
5D3Z
3TIV
2JEB
5HAP
2Y6I
3O5L
4S24
1Q0R
4KQ7
5L7X
4Q6U
6RZ9
2BIA
3ETC
3DT2
5NNA
5MGD
5EW6
6ER4
6I4T
3RE5
2W91
2W92
1TKD
3RN1
3DIO
4WTW
4Z5Q
3F7Q
5LGH
6D4F
6BD2
4FLR
6GN6
6FG8
2JE6
5JLC
6HXK
4INI
5B28
4BA1
2V1W
3RDM
4WMD
4ARA
5WQC
2BAG
3DI2
5OXQ
6AF2
2JC4
3M63
5D7N
5TVC
4ZQL
3L4O
ME24IME
5VFN
4IMG
4IMF
5VFM
4FRU
5NQ8
3O4P
2Y2V
1PJX
4FRV
9FO5ZB2
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Citation:

  • Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

Disclaimer:

  • The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
  • The NetwrokX library is used in the CTPIC source codes.
  • The Open Babel software package is used in the CTPIC source codes.

Contact:

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).