Code

Sampler#17

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Merged

fgrunewald merged 33 commits intomastergruenewald-lab/CGsmiles:masterfrom samplergruenewald-lab/CGsmiles:samplerCopy head branch name to clipboardSep 18, 2024

+787-43

Commits

Commits on Jul 9, 2024

• init draft for sampler

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  16af54a

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• make deepcopy when merging

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Commits on Jul 10, 2024

• update docstrings

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Commits on Jul 12, 2024

• address comments and refactor slightly

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• add seeds

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Commits on Jul 23, 2024

• refactor random seed

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  c5ba1e3

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• address style comments

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• Merge branch 'master' into sampler

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Commits on Jul 24, 2024

• adjust open bonds function to optionally take target nodes

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• when annontating atomnames make meta_graph optional; otherwise go off fragid

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• the fragid for cgsmiles fragments should be 0 in agreement with the convention used in cgsmiles

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• update function call set_atom_names_atomistic according to new args

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• refactor sample

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• add more tests

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Commits on Jul 26, 2024

• update handling of terminal addition

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• finalize tests for init function

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Commits on Aug 14, 2024

• update sampler

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Commits on Aug 29, 2024

• Merge branch 'master' into sampler

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  1228ce7

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• expose sampler

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• keep proper track of fragid when adding terminals

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Commits on Sep 10, 2024

• update sampler and change meaning of bonding operators

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  6dfdd6f

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• change meaning of bonding operators and fix in test

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  c378034

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• change naming in sampler and update doc strings

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  8f50245

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• update docstring

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  efa1a8a

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• address comments

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  ccd2901

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• update docstring

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Commits on Sep 12, 2024

• fix doscstrings

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  d241a96

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• fix doscstrings

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  286a161

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• fix doscstrings and spelling

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  4c062bb

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Commits on Sep 16, 2024

• typo sphinx link

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Commits on Sep 18, 2024

• update tests

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• update tests and remove print

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• Update cgsmiles/sample.py

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