Code

BonDNet#12

Code

Merged

samblau merged 186 commits intoBlauGroup:BonDNetBlauGroup/HiPRGen:BonDNetfrom samblau:BonDNetsamblau/HiPRGen:BonDNetCopy head branch name to clipboardNov 6, 2023

+1,721-121

Commits

Commits on Apr 6, 2023

• attempting to resurrect atom mapping

  samblau

  committed
  4871a84

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• Merge branch 'sam_dev' into atom_mapping_2023

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  committed
  6fb1d42

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Commits on Apr 7, 2023

• new atom mapping testing

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  committed
  350c179

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• small tweak

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  committed
  4300e54

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Commits on Apr 8, 2023

• Debugging old atom mapping now possible

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  committed
  a4f07b0

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Commits on Apr 10, 2023

• Debugging old atom mapping

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  committed
  1aefe9b

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Commits on May 7, 2023

• Merge branch 'sam_dev' into atom_mapping_2023

  Show description for c0e6e0d
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  committed
  c0e6e0d

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Commits on May 8, 2023

• Minor progress

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  committed
  ea87b5e

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Commits on May 16, 2023

• noH_graph just the start

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  committed
  adac528

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Commits on May 23, 2023

• compressed graph

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  committed
  6157475

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Commits on May 24, 2023

• mapping nearly working

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  committed
  873b2c2

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• Atom mapping working (without symmetry)

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  committed
  2f59a51

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Commits on May 25, 2023

• address last (?) corner case

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  committed
  494ccf4

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• bug fix A+A -> AA case

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  0eb3511

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• starting to deal with small mol symmetry

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  9d7bd1f

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Commits on May 26, 2023

• co3 dealt with?

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  095bda0

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• report issues

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  d129033

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• fix report issues

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  65db489

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Commits on Jun 3, 2023

• Symmetry solved?!?!

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  83833be

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Commits on Jun 6, 2023

• Phase 1 atom mapping fixes

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  committed
  3c8f839

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• add mapping for redox and charge transfer

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  c3aa765

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• Mapping fully working for all tests!

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  4018648

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• Tiny tweak

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  0d0b02d

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Commits on Jun 29, 2023

• test_1

  

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  6a3a2e7

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• test_2

  

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  a2ad798

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• test for creating dgl molecule graphs

  

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  3defee5

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• test for creating dgl molecule graphs

  

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  ae02fd7

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• test

  

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  bebf00e

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• test

  

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  00e7495

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• bug_fix

  

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  de51473

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• bug_fix

  

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  0b7081b

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• bug_fix

  

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  d75bda3

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• non_metal_bonds

  

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  372a43d

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• normalization trial 1

  

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  a618276

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• normalization trial 1

  

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  864cd44

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• reaction_filter_trial

  

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  02089fd

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• reaction_filter_trial

  

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  57ae06d

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• reaction_filter_trial

  

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  f6e1f53

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• bug fix

  

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  17f67ca

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• bug_fix

  

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  a4b9d8e

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• update files

  

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  2a11766

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• bug fix

  

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  4a60501

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• test

  

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  757335d

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Commits on Jul 6, 2023

• transform atom mapping test

  

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  e98d920

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• bug fix

  

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  bdb8d23

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• bug fix

  

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  a07c468

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• print netwrokx_graph

  

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  ca22091

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• printing

  

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  79dca7d

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• printing

  

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  292db4d

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• printing

  

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  3fb7549

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• printing

  

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  8860b3e

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• check total_bonds

  

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  914968c

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• check total_bonds

  

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  386c4a8

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• check total_bonds

  

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  7f294b8

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• check total_bonds

  

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  c44b560

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• check total_bonds

  

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  75b1c90

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• check total_bonds

  

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  b866b17

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• check total_bonds

  

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  29ac7b0

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• check total_bonds

  

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  45a482b

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• check total_bonds

  

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  3c31d62

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• print bonds broken

  

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  14422fd

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• fix assert

  

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  7201a50

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• bonds

  

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  be5cc0a

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• bonds

  

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  3a9b9d1

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• bonds

  

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  f339820

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• edge_case

  

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  2379a56

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• edge_case

  

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  fdeb032

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• edge_case

  

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  a4d057c

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• fix

  

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  6e69bed

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• fix

  

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  c0f34a9

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• trial

  

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  b652242

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• trial2

  

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  049c272

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• fix trial2

  

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  d2000ed

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• fix trial3

  

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  4f1f43e

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• investigate error

  

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  2ee6d90

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• investigate error

  

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  49ef7ac

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Commits on Jul 10, 2023

• trial

  

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  7fd1c71

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• trial

  

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  bf0c575

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• print

  

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  3c3df7b

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• trial

  

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  80c2470

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• trial

  

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  c3025f3

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• print rxn_grphs

  

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  25d48de

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• trial

  

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  3a66ac9

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• trial2

  

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  1ca4b70

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• trial3

  

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  5af73df

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• trial

  

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  61fd480

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• trial

  

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  e51851f

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• trial

  

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  620f144

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• trial

  

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  6e207fb

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• trial

  

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  1fe5ed2

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• fix_error

  

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  4eb9f8b

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• fix_error

  

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  a341e96

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• fix_error

  

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  d9f4ef9

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• fix_error

  

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  3e9040b

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• fix_error

  

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  dd467e3

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Commits on Jul 11, 2023

• create json data

  

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  f8ef6f6

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• create json data

  

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  02523f5

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• create json data

  

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  d44f2eb

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• cleaning up

  

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  0fb60c1

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• clean codes

  

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  bc953b7

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• clean codes

  

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  919aae4

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• clean codes

  

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  0feb99e

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• clean codes

  

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  5bc7271

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• clean codes

  

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  b96f2de

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• clean codes

  

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  47d51ed

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• fix assert

  

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  cfa7148

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• clean code

  

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  b58ac35

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• change some words

  

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  f42a3bb

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• testing

  

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  c4d1b67

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Commits on Jul 13, 2023

• add mol_wrapper pickle

  

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  cc3109f

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• fix error

  

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  e6195e2

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• trial

  

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  f482234

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• add

  

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  44b3ee8

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Commits on Jul 20, 2023

• successfully grab molwrapper

  

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  219d9a9

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Commits on Jul 24, 2023

• include lmdb

  

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  dda7913

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Commits on Jul 25, 2023

• fix error

  

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  fad4dbe

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• fix error

  

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  bcb3371

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• lmdb error fix trial

  

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  ba88bab

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• trial

  

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  84935bc

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• trial

  

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  7734c12

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• trial

  

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  933744f

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• trial

  

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  f94e3ea

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• trial

  

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  c1d1ce3

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• trial

  

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  d82a728

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• trial

  

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  644f2ca

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• trial

  

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  4f70212

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• trial

  

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  eca83a5

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• trial

  

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  af2468f

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• small change

  

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  d625afa

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• trial

  

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  908f043

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• trial

  

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  c7ab1a7

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• trial

  

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  228cf70

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• trial

  

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  f666ed4

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• trial

  

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  132e382

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• trial

  

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  4196bed

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• remove printing

  

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  dfd8958

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• remove printing

  

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  ae0aa18

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Commits on Jul 26, 2023

• add

  

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  05ee81c

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• add printing

  

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  874a240

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• trial2

  

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  f4296c3

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• trial2

  

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  d25076c

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• trial

  

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  13ee61b

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• trial2

  

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  588d20f

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• trial2

  

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  1d67df6

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Commits on Jul 27, 2023

• trial3

  

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  ded6b04

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• trial3

  

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  5bd470d

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• trial4

  

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  42413f7

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• time it

  

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  61d9089

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• trial5

  

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  5002136

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• trial5

  

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  8992d98

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• trial

  

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  ed69385

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• trial

  

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  fcdeb83

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• fix

  

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  c68711f

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• trial

  

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  c4bee31

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• print

  

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  0bb71cc

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• save grapher features

  

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  59298d6

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• change

  

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  4329323

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• fix error

  

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  cd0a41b

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Commits on Aug 1, 2023

• trial

  

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  335faa8

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• trial

  

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  c21933b

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• trial

  

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  4b503e1

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• trial

  

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  0b94533

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• trial

  

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  9779e71

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• trial

  

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  3ad4b1d

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• trial

  

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  5a1b8f8

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• trial

  

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  39fe073

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• trial

  

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  8648f14

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• trial

  

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  da2e980

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• trial

  

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  74d9ce6

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Commits on Aug 3, 2023

• print

  

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  167eaf9

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• only redox

  

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  f3114ec

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• printing

  

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  59321f4

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• printing

  

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  ed0f18a

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• printing

  

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  e6a4c75

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• check atom_map

  

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  ae0aea1

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Commits on Nov 2, 2023

• Merge branch 'sam_dev' into BonDNet

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  6e2b418

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• Merge branch 'sam_dev' into atom_mapping_2023

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  19b9df9

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• Merge branch 'atom_mapping_2023' into BonDNet

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  d558563

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Commits on Nov 3, 2023

• Merge branch 'sam_dev' into atom_mapping_2023

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  3bdeb29

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• Merge branch 'atom_mapping_2023' into BonDNet

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  365ae1a

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• Merge branch 'sam_dev' into atom_mapping_2023

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  0c7f299

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• Merge branch 'atom_mapping_2023' into BonDNet

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  8ac73d2

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Commits on Nov 6, 2023

• Merge branch 'sam_dev' into atom_mapping_2023

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