matteoferla/Fragmenstein

View on GitHub
fragmenstein/demo/mpro_mols/Mpro-7c6s.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.3280    4.4190   23.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0960    5.1450   22.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    4.3360   24.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3240    5.8880   22.8480 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9560    6.4170   21.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9570    7.0510   23.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2930    4.9500   23.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000    3.7720   22.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6190    2.6750   23.4240 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1500    3.0090   23.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3890    3.4120   22.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790    4.1670   24.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600    1.7900   24.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8090    1.4100   22.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3850    1.3270   21.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    0.3950   23.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1420    0.4180   24.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910   -0.8860   22.4460 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5770   -1.6860   23.2770 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9060   -0.8890   24.5230 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9790   -1.1710   23.5060 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0250   -2.2120   23.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5330   -0.0230   22.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   -1.5880   22.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340   -1.8190   23.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7670   -1.9080   21.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4560   -2.5500   21.0380 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5260   -1.6230   20.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470   -0.4100   21.0940 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0460    0.5140   20.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -0.6350   22.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    0.7420   22.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5220   -4.7270   21.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660   -3.9480   20.3960 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4120   -4.4130   19.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -4.6500   20.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870   -5.6380   21.4300 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  4  5  1  6
  6  4  1  0
  7  4  1  0
  8  1  1  0
  9  8  1  6
 10  9  1  0
 10 11  1  6
 12 10  1  0
 13 10  1  0
 14  9  1  0
 15 14  2  0
 16 14  1  0
 17 16  1  0
 18 16  1  0
 19 18  1  6
 20 19  1  0
 20 17  1  6
 21 20  1  0
 21 19  1  0
 21 22  1  1
 23 21  1  0
 18 24  1  1
 25 24  2  0
 26 24  1  0
 27 26  1  0
 27 28  1  6
 29 28  1  6
 30 29  1  0
 31 29  1  0
 32 30  1  0
 32 31  1  0
 34 33  1  1
 34 27  1  0
 36 35  2  0
 36 34  1  0
 37 36  1  0
M  END