ro-crate 0.4.0

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Files changed (1179) hide show
  1. checksums.yaml +7 -0
  2. data/.github/workflows/docs.yml +25 -0
  3. data/.github/workflows/tests.yml +16 -0
  4. data/.gitignore +50 -0
  5. data/.ruby-version +1 -0
  6. data/Gemfile +3 -0
  7. data/Gemfile.lock +48 -0
  8. data/LICENSE +21 -0
  9. data/README.md +79 -0
  10. data/Rakefile +30 -0
  11. data/lib/ro_crate/json_ld_hash.rb +41 -0
  12. data/lib/ro_crate/model/contact_point.rb +13 -0
  13. data/lib/ro_crate/model/contextual_entity.rb +41 -0
  14. data/lib/ro_crate/model/crate.rb +211 -0
  15. data/lib/ro_crate/model/data_entity.rb +42 -0
  16. data/lib/ro_crate/model/directory.rb +60 -0
  17. data/lib/ro_crate/model/entity.rb +216 -0
  18. data/lib/ro_crate/model/entry.rb +57 -0
  19. data/lib/ro_crate/model/file.rb +76 -0
  20. data/lib/ro_crate/model/metadata.rb +38 -0
  21. data/lib/ro_crate/model/organization.rb +13 -0
  22. data/lib/ro_crate/model/person.rb +13 -0
  23. data/lib/ro_crate/model/preview.rb +43 -0
  24. data/lib/ro_crate/model/remote_entry.rb +46 -0
  25. data/lib/ro_crate/reader.rb +213 -0
  26. data/lib/ro_crate/ro-crate-preview.html.erb +55 -0
  27. data/lib/ro_crate/writer.rb +48 -0
  28. data/lib/ro_crate_ruby.rb +24 -0
  29. data/ro_crate.gemspec +18 -0
  30. data/test/crate_test.rb +201 -0
  31. data/test/directory_test.rb +45 -0
  32. data/test/entity_test.rb +73 -0
  33. data/test/fixtures/crate-spec1.1/file with spaces.txt +1 -0
  34. data/test/fixtures/crate-spec1.1/ro-crate-metadata.json +35 -0
  35. data/test/fixtures/data.csv +2 -0
  36. data/test/fixtures/directory.zip +0 -0
  37. data/test/fixtures/directory/data/binary.jpg +0 -0
  38. data/test/fixtures/directory/data/info.txt +1 -0
  39. data/test/fixtures/directory/data/nested.txt +1 -0
  40. data/test/fixtures/directory/info.txt +1 -0
  41. data/test/fixtures/directory/root.txt +1 -0
  42. data/test/fixtures/directory_crate/fish/data/binary.jpg +0 -0
  43. data/test/fixtures/directory_crate/fish/data/info.txt +1 -0
  44. data/test/fixtures/directory_crate/fish/data/nested.txt +1 -0
  45. data/test/fixtures/directory_crate/fish/info.txt +1 -0
  46. data/test/fixtures/directory_crate/fish/root.txt +1 -0
  47. data/test/fixtures/directory_crate/ro-crate-metadata.jsonld +25 -0
  48. data/test/fixtures/file with spaces.txt +1 -0
  49. data/test/fixtures/info.txt +1 -0
  50. data/test/fixtures/spaces/file with spaces.txt +1 -0
  51. data/test/fixtures/spaces/ro-crate-metadata.jsonld +25 -0
  52. data/test/fixtures/workflow-0.2.0.zip +0 -0
  53. data/test/fixtures/workflow-0.2.0/Dockerfile +1 -0
  54. data/test/fixtures/workflow-0.2.0/README.md +36 -0
  55. data/test/fixtures/workflow-0.2.0/ro-crate-metadata.jsonld +282 -0
  56. data/test/fixtures/workflow-0.2.0/test/test.sh +41 -0
  57. data/test/fixtures/workflow-0.2.0/tools/RetroPath2.cwl +94 -0
  58. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Aggregate (#936)/Column Filter (#882)/settings.xml +82 -0
  59. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Aggregate (#936)/GroupBy (#880)/settings.xml +129 -0
  60. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Aggregate (#936)/GroupBy (#884)/settings.xml +129 -0
  61. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Aggregate (#936)/Ungroup (#878)/settings.xml +90 -0
  62. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Aggregate (#936)/Ungroup (#883)/settings.xml +90 -0
  63. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Aggregate (#936)/workflow.knime +201 -0
  64. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Aggregate (#940)/Column Filter (#882)/settings.xml +82 -0
  65. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Aggregate (#940)/GroupBy (#880)/settings.xml +129 -0
  66. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Aggregate (#940)/GroupBy (#884)/settings.xml +129 -0
  67. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Aggregate (#940)/Ungroup (#878)/settings.xml +90 -0
  68. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Aggregate (#940)/Ungroup (#883)/settings.xml +90 -0
  69. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Aggregate (#940)/workflow.knime +201 -0
  70. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Cell Replacer (#933)/settings.xml +86 -0
  71. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Column Filter (#925)/settings.xml +82 -0
  72. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Column Filter (#928)/settings.xml +80 -0
  73. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Column Filter (#929)/settings.xml +87 -0
  74. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Column Filter (#950)/settings.xml +82 -0
  75. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Column Rename (#884)/settings.xml +57 -0
  76. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Column Rename (#892)/settings.xml +57 -0
  77. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Column Rename (#926)/settings.xml +62 -0
  78. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Column Rename (#941)/settings.xml +57 -0
  79. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Column Rename (#949)/settings.xml +62 -0
  80. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Column Rename (#952)/settings.xml +57 -0
  81. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Column Resorter (#939)/settings.xml +67 -0
  82. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Column Resorter (#946)/settings.xml +67 -0
  83. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Create Collection Column (#935)/settings.xml +102 -0
  84. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Joiner (#886)/settings.xml +85 -0
  85. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Joiner (#919)/settings.xml +88 -0
  86. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Joiner (#921)/settings.xml +93 -0
  87. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Joiner (#923)/settings.xml +91 -0
  88. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Joiner (#948)/settings.xml +88 -0
  89. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Joiner (#951)/settings.xml +88 -0
  90. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Missing Value (#932)/settings.xml +94 -0
  91. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Reaction SMI (#877)/Column Combiner (#874)/settings.xml +83 -0
  92. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Reaction SMI (#877)/Column Filter (#875)/settings.xml +79 -0
  93. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Reaction SMI (#877)/Column Filter (#876)/settings.xml +80 -0
  94. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Reaction SMI (#877)/workflow.knime +157 -0
  95. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Table Creator (#934)/settings.xml +92 -0
  96. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Ungroup (#924)/settings.xml +90 -0
  97. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/Ungroup (#947)/settings.xml +90 -0
  98. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/WrappedNode Input (#920)/settings.xml +118 -0
  99. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/WrappedNode Output (#917)/settings.xml +77 -0
  100. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/settings.xml +63 -0
  101. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/BUILD (#936)/workflow.knime +764 -0
  102. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Chunk Loop Start (#780)/settings.xml +90 -0
  103. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/Empty Table Creator (#68)/settings.xml +71 -0
  104. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/Generic Loop Start (#55)/settings.xml +68 -0
  105. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/How many rea (#72)/Column Rename (#72)/settings.xml +57 -0
  106. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/How many rea (#72)/Database Connection Table Reader (#53)/settings.xml +55 -0
  107. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/How many rea (#72)/Database Table Selector (#71)/settings.xml +66 -0
  108. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/How many rea (#72)/workflow.knime +183 -0
  109. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/How many rea (#75)/Column Rename (#70)/settings.xml +57 -0
  110. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/How many rea (#75)/Database Connection Table Reader (#52)/settings.xml +55 -0
  111. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/How many rea (#75)/Database Table Selector (#67)/settings.xml +66 -0
  112. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/How many rea (#75)/workflow.knime +170 -0
  113. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/Stop loop_ (#81)/Joiner (#78)/settings.xml +69 -0
  114. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/Stop loop_ (#81)/Rule Engine Variable (#79)/settings.xml +61 -0
  115. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/Stop loop_ (#81)/Table Row to Variable (#80)/settings.xml +93 -0
  116. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/Stop loop_ (#81)/workflow.knime +170 -0
  117. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/Update firea (#73)/Database SQL Executor (#39)/settings.xml +51 -0
  118. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/Update firea (#73)/workflow.knime +126 -0
  119. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/Update reach (#74)/Database SQL Executor (#66)/settings.xml +51 -0
  120. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/Update reach (#74)/workflow.knime +126 -0
  121. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/Variable Condition Loop End (#56)/settings.xml +61 -0
  122. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Compute over (#72)/workflow.knime +369 -0
  123. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/All involved (#777)/Concatenate (#744)/settings.xml +55 -0
  124. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/All involved (#777)/GroupBy (#745)/settings.xml +130 -0
  125. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/All involved (#777)/workflow.knime +148 -0
  126. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Column Filter (#723)/settings.xml +80 -0
  127. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Column Filter (#779)/settings.xml +81 -0
  128. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Column Filter (#780)/settings.xml +80 -0
  129. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/GroupBy (#771)/settings.xml +165 -0
  130. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Parse reacti (#773)/Column Filter (#713)/settings.xml +80 -0
  131. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Parse reacti (#773)/Column Filter (#714)/settings.xml +80 -0
  132. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Parse reacti (#773)/Column Rename (#715)/settings.xml +62 -0
  133. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Parse reacti (#773)/Column Rename (#733)/settings.xml +57 -0
  134. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Parse reacti (#773)/Column Rename (#734)/settings.xml +57 -0
  135. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Parse reacti (#773)/Ungroup (#758)/settings.xml +90 -0
  136. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Parse reacti (#773)/Ungroup (#759)/settings.xml +90 -0
  137. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Parse reacti (#773)/workflow.knime +258 -0
  138. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Prepare Comp (#778)/Column Rename (#761)/settings.xml +62 -0
  139. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Prepare Comp (#778)/Constant Value Column (#743)/settings.xml +55 -0
  140. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Prepare Comp (#778)/Constant Value Column (#762)/settings.xml +55 -0
  141. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Prepare Comp (#778)/Constant Value Column (#763)/settings.xml +55 -0
  142. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Prepare Comp (#778)/workflow.knime +179 -0
  143. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Prepare HasL (#776)/Column Filter (#757)/settings.xml +78 -0
  144. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Prepare HasL (#776)/Column Rename (#759)/settings.xml +62 -0
  145. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Prepare HasL (#776)/workflow.knime +135 -0
  146. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Prepare HasR (#775)/Column Filter (#757)/settings.xml +78 -0
  147. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Prepare HasR (#775)/Column Rename (#733)/settings.xml +62 -0
  148. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Prepare HasR (#775)/workflow.knime +135 -0
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  150. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Prepare Reac (#772)/Constant Value Column (#724)/settings.xml +55 -0
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  153. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Data pre_pro (#828)/Prepare Reac (#781)/Ungroup (#726)/settings.xml +90 -0
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  170. data/test/fixtures/workflow-0.2.0/workflow/Core (#1081)/Compute scop (#1080)/Compute over (#1055)/Prepare Sink (#754)/GroupBy (#745)/settings.xml +129 -0
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+ <text x="0" y="11" clip-path="url(#clipPath2)" fill="black"
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+ stroke="none" font-weight="bold" xml:space="preserve">RetroPath2.0</text><text x="0"
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+ y="35" clip-path="url(#clipPath3)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">The RetroPath2.0 workflow build a reaction network from a set of source compounds to a set of sink compounds.</text><text x="0"
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+ y="59" clip-path="url(#clipPath3)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">When applied in a retrosynthetic fashion, the source is composed of the target compounds and the sink is composed of the available</text><text x="0"
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+ xml:space="preserve">reactants (for instance in the context of metabolic engineering the sink is the set of native metabolites of a chassis strain). From</text><text x="0"
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+ y="83" clip-path="url(#clipPath3)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">amongst all the chemical reactions generated using RetroPath2.0 (in the retrosynthetic way), only a subset may effectively link a source</text><text x="0"
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+ y="95" clip-path="url(#clipPath3)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">to a subset of sink compounds. This sub-network is considered as a scope and is output in dedicated files (see below).</text><text x="0"
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+ y="119" clip-path="url(#clipPath3)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">The workflow handles both monomolecular (1 substrate) and bimolecular (2 substrates) reactions.</text><text x="0"
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+ y="156" clip-path="url(#clipPath4)" fill="black" stroke="none"
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+ font-weight="bold" xml:space="preserve">Getting started</text><text x="0"
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+ y="181" clip-path="url(#clipPath5)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">1. Double click on the </text><text x="109"
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+ y="181" clip-path="url(#clipPath6)" fill="black" stroke="none"
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+ font-weight="bold" xml:space="preserve">Input configuration</text><text x="209"
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+ y="181" clip-path="url(#clipPath7)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve"> node and set appropriate values. Please refer to the embedded help panel for specification</text><text x="0"
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+ y="193" clip-path="url(#clipPath7)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">on input files and parameters (&quot;question mark&quot; button at the bottom of the Input configuration panel).</text><text x="0"
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+ y="218" clip-path="url(#clipPath7)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">2. Double click on the </text><text x="109"
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+ y="218" clip-path="url(#clipPath8)" fill="black" stroke="none"
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+ font-weight="bold" xml:space="preserve">Output configuration</text><text x="219"
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+ y="218" clip-path="url(#clipPath9)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve"> node and set appropriate values. Please refer to the embedded help panel for dedicated</text><text x="0"
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+ y="230" clip-path="url(#clipPath9)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">information. (&quot;question mark&quot; button at the bottom of the Output configuration panel).</text><text x="0"
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+ y="255" clip-path="url(#clipPath9)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">3. Right click on the </text><text x="100"
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+ y="255" clip-path="url(#clipPath10)" fill="black"
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+ stroke="none" font-weight="bold" xml:space="preserve">Core</text><text x="125"
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+ y="255" clip-path="url(#clipPath11)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve"> node and select &quot;Execute&quot;. A green dot will appear under the Core node on successful execution.</text><text x="0"
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+ y="279" clip-path="url(#clipPath11)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">4. In order to investigate any scope found, please use the &quot;scope.html&quot; file: open it with a web browser and follow the instructions</text><text x="0"
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+ y="291" clip-path="url(#clipPath11)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">displayed (Firefox or Google Chrome recommended).</text><text x="0"
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+ y="328" clip-path="url(#clipPath12)" fill="black"
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+ stroke="none" font-weight="bold" xml:space="preserve">Usage specifications</text><text x="0"
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+ y="340" clip-path="url(#clipPath13)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">- RetroPath2.0 current release is compatible starting from version 3.3.6 of Knime Analytics Platform. Check older RetroPath2.0 release</text><text x="0"
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+ y="352" clip-path="url(#clipPath13)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">for using it with older version of KNIME.</text><text x="0"
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+ y="389" clip-path="url(#clipPath14)" fill="black"
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+ stroke="none" font-weight="bold" xml:space="preserve">Limitations as of 2018/07/30</text><text x="0"
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+ y="401" clip-path="url(#clipPath15)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">- Scope is only relevant for retrosynthetic usage (target/source to chassis/sink).</text><text x="0"
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+ y="438" clip-path="url(#clipPath16)" fill="black"
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+ stroke="none" font-weight="bold" xml:space="preserve">Release: </text><text x="48"
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+ y="438" clip-path="url(#clipPath17)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">r20180730</text><text x="0" y="463"
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+ clip-path="url(#clipPath18)" fill="black" stroke="none"
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+ font-weight="bold" xml:space="preserve">How to cite</text><text x="0"
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+ y="475" clip-path="url(#clipPath19)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">Delépine B, Duigou T, Carbonell P, Faulon JL. RetroPath2.0: A retrosynthesis workflow for metabolic engineers. Metabolic Engineering</text><text x="0"
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+ y="487" clip-path="url(#clipPath19)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">(2017). DOI: https://doi.org/10.1016/j.ymben.2017.12.002</text><text x="0"
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+ y="511" clip-path="url(#clipPath19)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">Please report bugs to thomas.duigou@inra.fr</text>
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+ </g><g font-size="11" font-family="&apos;Arial&apos;"
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+ stroke-linejoin="round" font-weight="bold" stroke-width="0"
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+ stroke-miterlimit="0">
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+ <text xml:space="preserve" x="0" y="535"
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+ clip-path="url(#clipPath20)" stroke="none">Worfklow Licence: CC BY-NC-SA</text><text x="0"
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+ y="548" clip-path="url(#clipPath21)"
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+ font-family="&apos;Dialog&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">T Duigou, B Delépine, JL Faulon, 2017-2018.</text><text x="0"
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+ y="561" clip-path="url(#clipPath22)"
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+ font-family="&apos;Dialog&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">This work is licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. To view</text><text x="0"
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+ y="574" clip-path="url(#clipPath22)"
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+ font-family="&apos;Dialog&apos;" stroke="none"
239
+ font-weight="normal" xml:space="preserve">a copy of this license, visit http://creativecommons.org/licenses/by-nc-sa/4.0/.</text>
240
+ </g><g font-size="11" fill="white" stroke-linejoin="round"
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+ stroke="white" stroke-width="0" stroke-miterlimit="0">
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+ <rect x="0" y="980" clip-path="url(#clipPath23)" width="681"
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+ height="1245" stroke="none"/>
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+ <text x="5" y="995" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">Dev/Advanced user features:</text><text x="5"
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+ y="1019" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">The features below are activable through the global workflow variables pane.</text><text x="5"
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+ y="1043" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">#== Use the &quot;Fire&quot; Python Snippet for firing rules</text><text x="5"
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+ y="1067" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">A python snippet is embedded into the workflow allowing an enhanced way of firing rules. The &quot;Fire&quot; python snippet allows one to</text><text x="5"
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+ y="1079" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">compute bigger metabolic maps thanks to a drastically improved memory management. This feature can be enabled at the cost of some</text><text x="5"
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+ y="1091" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">python dependancies (see below) and is available for Linux systems.</text><text x="5"
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+ y="1115" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">Set the &quot;dev.use-py-fire&quot; global workflow variable to 1 in order to enable the feature. Timeout and multihreading settings are adjustable</text><text x="5"
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+ y="1127" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">using the &quot;dev.py-fire-timeout&quot; and &quot;dev.py-fire-procs&quot;, respectively.</text><text x="5"
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+ y="1151" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">Setting up the python environment assuming you are using conda for managing python environments (https://www.continuum.io):</text><text x="5"
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+ y="1175" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">1) Create the environment and install packages:</text><text x="5"
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+ y="1199" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">conda create --name pyknime python=2.7</text><text x="5"
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+ y="1211" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">source activate pyknime</text><text x="5"
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+ y="1223" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">conda install --channel rdkit rdkit # Please use rdkit release 2016.03.1 or later</text><text x="5"
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+ y="1235" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">conda install pandas protobuf psutil</text><text x="5"
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+ y="1259" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">2) Get the python path</text><text x="5"
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+ y="1283" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">source activate test</text><text x="5"
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+ y="1295" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">which python</text><text x="5" y="1319"
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+ clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">3) Set this python path into Knime settings</text><text x="5"
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+ y="1331" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">For more details: https://www.knime.org/blog/how-to-setup-the-python-extension</text><text x="5"
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+ y="1355" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">4) Restart Knime</text><text x="5"
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+ y="1391" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">#== Disable Scope filters</text><text x="5"
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+ y="1415" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">The scope computation involves several heuristic filters in order to remove undesirable reactions. Such highly undesirable reactions are</text><text x="5"
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+ y="1427" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">those promoting metabolic loops increasing the connectivity of metabolic graphs.</text><text x="5"
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+ y="1451" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">One can disable these filters using the (i) &quot;dev.scope-filter-stepback&quot;, (ii)&quot;dev.scope-filter-samestep&quot; and (iii) &quot;dev.scope-filter-bootstrap&quot;</text><text x="5"
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+ y="1463" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">global workflow variables. Variables noted (i) and (ii) control respectively the removing of reactions producing a &quot;not in sink&quot; compound</text><text x="5"
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+ y="1475" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">that has been already produced at (i) a previous iteration of the metabolic graph traversal and at (ii) the same iteration than the substrate,</text><text x="5"
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+ xml:space="preserve">while (iii) controls the filtering of reactions that involve compounds simultaneously present in both left and right hand sides.</text><text x="5"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">#== Change the chunk size of the source loop (outer loop)</text><text x="5"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">By design, the source loop (outer loop) of the workflow is set so that source compounds provided by the user are treated one by one. This</text><text x="5"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">is the recommended setting for a retrosynthetic usage as it ensures the best metabolic space exploration.</text><text x="5"
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+ y="1583" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">One can change this value using the &quot;dev.source-chunk-size&quot; global workflow variable.</text><text x="5"
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+ y="1619" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">#== Disable parsing of the left hand side of SMARTS rules (prefiltering task)</text><text x="5"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">and removes surrouding brakets on the left hand side of the rules.</text><text x="5"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">One can disable this behavour using the &quot;dev.prefilter-rm-brakets&quot; global workflow variable.</text><text x="5"
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+ y="1703" clip-path="url(#clipPath24)" fill="black"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">However, we strongly recommend to not change the value unless you (really) know what you are doing.</text>
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+ font-weight="bold" stroke-linecap="butt">
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+ <text xml:space="preserve" x="0" y="11" clip-path="url(#clipPath2)"
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+ stroke="none">RetroPath2.0</text><text x="0" y="35"
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+ clip-path="url(#clipPath3)" font-family="&apos;Arial&apos;"
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+ stroke="none" font-weight="normal" xml:space="preserve">The RetroPath2.0 workflow build a reaction network from a set of source compounds to a set of sink compounds.</text><text x="0"
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+ y="59" clip-path="url(#clipPath3)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">When applied in a retrosynthetic fashion, the source is composed of the target compounds and the sink is composed of the available</text><text x="0"
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+ y="71" clip-path="url(#clipPath3)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">reactants (for instance in the context of metabolic engineering the sink is the set of native metabolites of a chassis strain). From</text><text x="0"
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+ y="83" clip-path="url(#clipPath3)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">amongst all the chemical reactions generated using RetroPath2.0 (in the retrosynthetic way), only a subset may effectively link a source</text><text x="0"
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+ y="95" clip-path="url(#clipPath3)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">to a subset of sink compounds. This sub-network is considered as a scope and is output in dedicated files (see below).</text><text x="0"
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+ y="119" clip-path="url(#clipPath3)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">The workflow handles both monomolecular (1 substrate) and bimolecular (2 substrates) reactions.</text><text xml:space="preserve"
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+ x="0" y="156" clip-path="url(#clipPath4)" stroke="none">Getting started</text><text x="0"
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+ y="181" clip-path="url(#clipPath5)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">1. Double click on the </text><text xml:space="preserve"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">on input files and parameters (&quot;question mark&quot; button at the bottom of the Input configuration panel).</text><text x="0"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">2. Double click on the </text><text xml:space="preserve"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">3. Right click on the </text><text xml:space="preserve"
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+ x="100" y="255" clip-path="url(#clipPath10)" stroke="none">Core</text><text x="125"
555
+ y="255" clip-path="url(#clipPath11)"
556
+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve"> node and select &quot;Execute&quot;. A green dot will appear under the Core node on successful execution.</text><text x="0"
558
+ y="279" clip-path="url(#clipPath11)"
559
+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">4. In order to investigate any scope found, please use the &quot;scope.html&quot; file: open it with a web browser and follow the instructions</text><text x="0"
561
+ y="291" clip-path="url(#clipPath11)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">displayed (Firefox or Google Chrome recommended).</text><text xml:space="preserve"
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+ x="0" y="328" clip-path="url(#clipPath12)" stroke="none">Usage specifications</text><text x="0"
565
+ y="340" clip-path="url(#clipPath13)"
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+ font-family="&apos;Arial&apos;" stroke="none"
567
+ font-weight="normal" xml:space="preserve">- RetroPath2.0 current release is compatible starting from version 3.3.6 of Knime Analytics Platform. Check older RetroPath2.0 release</text><text x="0"
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+ y="352" clip-path="url(#clipPath13)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">for using it with older version of KNIME.</text><text xml:space="preserve"
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+ x="0" y="389" clip-path="url(#clipPath14)" stroke="none">Limitations as of 2018/07/30</text><text x="0"
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+ y="401" clip-path="url(#clipPath15)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">- Scope is only relevant for retrosynthetic usage (target/source to chassis/sink).</text><text xml:space="preserve"
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+ x="0" y="438" clip-path="url(#clipPath16)" stroke="none">Release: </text><text x="48"
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+ y="438" clip-path="url(#clipPath17)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">r20180730</text><text xml:space="preserve"
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+ x="0" y="463" clip-path="url(#clipPath18)" stroke="none">How to cite</text><text x="0"
580
+ y="475" clip-path="url(#clipPath19)"
581
+ font-family="&apos;Arial&apos;" stroke="none"
582
+ font-weight="normal" xml:space="preserve">Delépine B, Duigou T, Carbonell P, Faulon JL. RetroPath2.0: A retrosynthesis workflow for metabolic engineers. Metabolic Engineering</text><text x="0"
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+ y="487" clip-path="url(#clipPath19)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">(2017). DOI: https://doi.org/10.1016/j.ymben.2017.12.002</text><text x="0"
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+ y="511" clip-path="url(#clipPath19)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">Please report bugs to thomas.duigou@inra.fr</text><text x="0"
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+ y="535" clip-path="url(#clipPath20)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ xml:space="preserve">Worfklow Licence: CC BY-NC-SA</text><text x="0"
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+ y="548" clip-path="url(#clipPath21)" stroke="none"
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+ font-weight="normal" xml:space="preserve">T Duigou, B Delépine, JL Faulon, 2017-2018.</text><text x="0"
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+ y="561" clip-path="url(#clipPath22)" stroke="none"
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+ font-weight="normal" xml:space="preserve">This work is licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. To view</text><text x="0"
596
+ y="574" clip-path="url(#clipPath22)" stroke="none"
597
+ font-weight="normal" xml:space="preserve">a copy of this license, visit http://creativecommons.org/licenses/by-nc-sa/4.0/.</text><rect x="0"
598
+ y="980" clip-path="url(#clipPath23)" fill="white" width="681"
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+ height="1245" stroke="none"/>
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+ <text x="5" y="995" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">Dev/Advanced user features:</text><text x="5"
603
+ y="1019" clip-path="url(#clipPath24)"
604
+ font-family="&apos;Arial&apos;" stroke="none"
605
+ font-weight="normal" xml:space="preserve">The features below are activable through the global workflow variables pane.</text><text x="5"
606
+ y="1043" clip-path="url(#clipPath24)"
607
+ font-family="&apos;Arial&apos;" stroke="none"
608
+ font-weight="normal" xml:space="preserve">#== Use the &quot;Fire&quot; Python Snippet for firing rules</text><text x="5"
609
+ y="1067" clip-path="url(#clipPath24)"
610
+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">A python snippet is embedded into the workflow allowing an enhanced way of firing rules. The &quot;Fire&quot; python snippet allows one to</text><text x="5"
612
+ y="1079" clip-path="url(#clipPath24)"
613
+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">compute bigger metabolic maps thanks to a drastically improved memory management. This feature can be enabled at the cost of some</text><text x="5"
615
+ y="1091" clip-path="url(#clipPath24)"
616
+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">python dependancies (see below) and is available for Linux systems.</text><text x="5"
618
+ y="1115" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">Set the &quot;dev.use-py-fire&quot; global workflow variable to 1 in order to enable the feature. Timeout and multihreading settings are adjustable</text><text x="5"
621
+ y="1127" clip-path="url(#clipPath24)"
622
+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">using the &quot;dev.py-fire-timeout&quot; and &quot;dev.py-fire-procs&quot;, respectively.</text><text x="5"
624
+ y="1151" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">Setting up the python environment assuming you are using conda for managing python environments (https://www.continuum.io):</text><text x="5"
627
+ y="1175" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">1) Create the environment and install packages:</text><text x="5"
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+ y="1199" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">conda create --name pyknime python=2.7</text><text x="5"
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+ y="1211" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">source activate pyknime</text><text x="5"
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+ y="1223" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">conda install --channel rdkit rdkit # Please use rdkit release 2016.03.1 or later</text><text x="5"
639
+ y="1235" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">conda install pandas protobuf psutil</text><text x="5"
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+ y="1259" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">2) Get the python path</text><text x="5"
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+ y="1283" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">source activate test</text><text x="5"
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+ y="1295" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">which python</text><text x="5"
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+ y="1319" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">3) Set this python path into Knime settings</text><text x="5"
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+ y="1331" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">For more details: https://www.knime.org/blog/how-to-setup-the-python-extension</text><text x="5"
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+ y="1355" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">4) Restart Knime</text><text x="5"
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+ y="1391" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">#== Disable Scope filters</text><text x="5"
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+ y="1415" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">The scope computation involves several heuristic filters in order to remove undesirable reactions. Such highly undesirable reactions are</text><text x="5"
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+ y="1427" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">those promoting metabolic loops increasing the connectivity of metabolic graphs.</text><text x="5"
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+ y="1451" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">One can disable these filters using the (i) &quot;dev.scope-filter-stepback&quot;, (ii)&quot;dev.scope-filter-samestep&quot; and (iii) &quot;dev.scope-filter-bootstrap&quot;</text><text x="5"
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+ y="1463" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">global workflow variables. Variables noted (i) and (ii) control respectively the removing of reactions producing a &quot;not in sink&quot; compound</text><text x="5"
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+ y="1475" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">that has been already produced at (i) a previous iteration of the metabolic graph traversal and at (ii) the same iteration than the substrate,</text><text x="5"
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+ y="1487" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">while (iii) controls the filtering of reactions that involve compounds simultaneously present in both left and right hand sides.</text><text x="5"
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+ y="1523" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">#== Change the chunk size of the source loop (outer loop)</text><text x="5"
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+ y="1547" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">By design, the source loop (outer loop) of the workflow is set so that source compounds provided by the user are treated one by one. This</text><text x="5"
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+ y="1559" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">is the recommended setting for a retrosynthetic usage as it ensures the best metabolic space exploration.</text><text x="5"
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+ y="1583" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">One can change this value using the &quot;dev.source-chunk-size&quot; global workflow variable.</text><text x="5"
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+ y="1619" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">#== Disable parsing of the left hand side of SMARTS rules (prefiltering task)</text><text x="5"
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+ y="1643" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">The workflow performs an optimization procedure before firing the rules using a prefiltering task. During this task, the workflow detects</text><text x="5"
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+ y="1655" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">and removes surrouding brakets on the left hand side of the rules.</text><text x="5"
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+ y="1679" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">One can disable this behavour using the &quot;dev.prefilter-rm-brakets&quot; global workflow variable.</text><text x="5"
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+ y="1703" clip-path="url(#clipPath24)"
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+ font-family="&apos;Arial&apos;" stroke="none"
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+ font-weight="normal" xml:space="preserve">However, we strongly recommend to not change the value unless you (really) know what you are doing.</text>
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