package info
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Folder: test_data
| .. (parent) | ||||
| d | rwxr-xr-x | 46 | .ipynb_checkpoints | |
| - | rw-r--r-- | 2,184 | 1mol.sdf | |
| - | rw-r--r-- | 298,904 | EGFR_first10_10confs.sdf | |
| - | rw-r--r-- | 593,887 | GETAWAY.new.out | |
| - | rw-r--r-- | 609,154 | GETAWAY.out | |
| - | rw-r--r-- | 161,583 | GETAWAY2.out | |
| - | rw-r--r-- | 94,547 | GETAWAYcustom.out | |
| - | rw-r--r-- | 537,450 | MORSE.out | |
| - | rw-r--r-- | 78,888 | MORSEcustom.out | |
| - | rw-r--r-- | 7,964 | PBF_egfr.out | |
| - | rw-r--r-- | 1,236,323 | PBF_egfr.sdf | |
| - | rw-r--r-- | 25,537 | PMI_egfr.out | |
| - | rw-r--r-- | 435,997 | RDF.out | |
| - | rw-r--r-- | 66,435 | RDFcustom.out | |
| - | rw-r--r-- | 197,082 | Untitled.ipynb | |
| - | rw-r--r-- | 42,985 | WHIM1custom.out | |
| - | rw-r--r-- | 41,809 | WHIMcustom.out | |
| - | rw-r--r-- | 4,705 | ZINC03815325.mol | |
| - | rw-r--r-- | 14,021 | aid466.trunc.sdf | |
| - | rw-r--r-- | 434,435 | auto2D.out | |
| - | rw-r--r-- | 434,069 | auto2D.out.new | |
| - | rw-r--r-- | 180,310 | auto3D_dragon.out | |
| - | rw-r--r-- | 23,756 | auto3Dcustom.out | |
| - | rw-r--r-- | 1,073 | chlorobenzene.sdf | |
| - | rw-r--r-- | 1,073 | chlorobenzene2.sdf | |
| - | rw-r--r-- | 1,595 | cyclohexane.mol | |
| - | rw-r--r-- | 3,428 | doravirine.mol | |
| - | rw-r--r-- | 242,741 | eem1.out | |
| - | rw-r--r-- | 8,338,988 | eem2.out | |
| - | rw-r--r-- | 609,154 | getaway.out | |
| - | rw-r--r-- | 428 | linear.mol | |
| - | rw-r--r-- | 244 | linear_2atom.mol | |
| - | rw-r--r-- | 634 | planar.mol | |
| - | rw-r--r-- | 358 | planar_3atom.mol | |
| - | rw-r--r-- | 1,405 | pmi.py | |
| - | rw-r--r-- | 2,420 | pmi.sdf | |
| - | rw-r--r-- | 1,683,388 | setEEM1.sdf | |
| - | rw-r--r-- | 11,176,916 | setEEM2.sdf.gz | |
| - | rw-r--r-- | 261,384 | whim.new.out | |
| - | rw-r--r-- | 261,558 | whim.out | |
| - | rw-r--r-- | 261,983 | whim.out.txt |
