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requirements

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Files changed (5) hide show
  1. .xyz +18 -18
  2. __pycache__/run_gfn.cpython-312.pyc +0 -0
  3. dummy_struct.xyz +18 -18
  4. dummy_struct_dens.cub +0 -0
  5. requirements.txt +4 -4
.xyz CHANGED
@@ -1,20 +1,20 @@
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  18
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- C -3.4984000 1.0164400 0.1059900
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- C -2.1392600 1.3994900 -0.0163500
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- C -1.1678600 0.4287700 -0.3062000
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- C -1.5402800 -0.9082700 -0.4730600
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- H -4.8922100 -0.6407800 0.0258000
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- C -4.4698000 1.9871600 0.3958400
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- C -1.7793900 2.7454200 0.1536700
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- H -0.1241500 0.7030400 -0.4033800
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- H -0.7881200 -1.6538300 -0.6965000
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- H -3.1620700 -2.3229000 -0.4828100
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- C -4.0973800 3.3242000 0.5627200
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- C -2.7572300 3.7019000 0.4420900
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- H -5.5135100 1.7128900 0.4930200
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- H -4.8495400 4.0697500 0.7861700
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- H -0.7454500 3.0567100 0.0638400
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- H -2.4755800 4.7388200 0.5724900
 
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  18
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+ C 1.3484628 0.1965789 -0.5826021
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+ C -0.1630149 0.2550556 1.4507918
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+ C -1.3484630 -0.1965791 0.5826038
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+ C -1.1681567 0.2550548 -0.8756576
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+ C 0.1630149 -0.2550556 -1.4507899
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+ H -1.4440620 -1.2992544 0.6239080
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+ H -2.2954881 0.2017985 0.9917659
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+ H -0.2922653 -0.1016823 2.4895446
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+ H -0.1446071 1.3607175 1.5133326
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+ H 1.4440620 1.2992544 -0.6239060
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+ H 2.2954880 -0.2017985 -0.9917640
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+ H 2.0131366 0.1016836 1.4934968
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+ H 1.2010813 -1.3607168 0.9319297
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+ H 0.2922653 0.1016827 -2.4895433
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+ H 0.1446071 -1.3607176 -1.5133316
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+ H -2.0131365 -0.1016835 -1.4934950
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+ H -1.2010813 1.3607168 -0.9319277
__pycache__/run_gfn.cpython-312.pyc ADDED
Binary file (18.6 kB). View file
 
dummy_struct.xyz CHANGED
@@ -1,20 +1,20 @@
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  18
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- C -2.88043 -1.28597 -0.35243
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- C -3.85827 -0.32948 -0.06403
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- C -3.49840 1.01644 0.10599
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- C -2.13926 1.39949 -0.01635
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- C -1.16786 0.42877 -0.30620
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- C -1.54028 -0.90827 -0.47306
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- H -4.89221 -0.64078 0.02580
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- C -4.46980 1.98716 0.39584
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- C -1.77939 2.74542 0.15367
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- H -0.12415 0.70304 -0.40338
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- H -0.78812 -1.65383 -0.69650
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- H -3.16207 -2.32290 -0.48281
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- C -4.09738 3.32420 0.56272
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- C -2.75723 3.70190 0.44209
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- H -5.51351 1.71289 0.49302
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- H -4.84954 4.06975 0.78617
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- H -0.74545 3.05671 0.06384
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- H -2.47558 4.73882 0.57249
 
1
  18
2
 
3
+ C 1.1681569 -0.2550550 0.8756595
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+ C 1.3484628 0.1965789 -0.5826021
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+ C -0.1630149 0.2550556 1.4507918
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+ C -1.3484630 -0.1965791 0.5826038
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+ C -1.1681567 0.2550548 -0.8756576
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+ C 0.1630149 -0.2550556 -1.4507899
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+ H -1.4440620 -1.2992544 0.6239080
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+ H -2.2954881 0.2017985 0.9917659
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+ H -0.2922653 -0.1016823 2.4895446
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+ H -0.1446071 1.3607175 1.5133326
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+ H 1.4440620 1.2992544 -0.6239060
14
+ H 2.2954880 -0.2017985 -0.9917640
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+ H 2.0131366 0.1016836 1.4934968
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+ H 1.2010813 -1.3607168 0.9319297
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+ H 0.2922653 0.1016827 -2.4895433
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+ H 0.1446071 -1.3607176 -1.5133316
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+ H -2.0131365 -0.1016835 -1.4934950
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+ H -1.2010813 1.3607168 -0.9319277
dummy_struct_dens.cub CHANGED
The diff for this file is too large to render. See raw diff
 
requirements.txt CHANGED
@@ -1,5 +1,5 @@
1
- gradio
2
- numpy
3
- pandas
4
- py3Dmol
5
  biopython
 
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+ gradio==3.47.1
2
+ numpy==1.22.3
3
+ pandas==1.3.5
4
+ py3Dmol==2.0.4
5
  biopython