Merge pull request #441 from simonbray/add-compchem-tools

Install tools for computational chemistry IWC workflows

usegalaxy.org/chemicaltoolbox.yml

@@ -1,12 +1,29 @@
 tool_panel_section_label: ChemicalToolBox
-
 tools:
 - name: chemical_data_sources
   owner: bgruening
 - name: chemfp
   owner: bgruening
 - name: get_pdb
   owner: bgruening
+- name: rxdock_rbdock
+  owner: bgruening
+- name: rxdock_rbcavity
+  owner: bgruening
+- name: rdock_sort_filter
+  owner: bgruening
+- name: sucos_docking_scoring
+  owner: bgruening
+- name: ctb_frankenstein_ligand
+  owner: bgruening
+- name: enumerate_charges
+  owner: bgruening
+- name: ctb_rdkit_descriptors
+  owner: bgruening
+- name: openbabel_compound_convert
+  owner: bgruening
+- name: get_online_data
+  owner: bgruening
 - name: gmx_setup
   owner: chemteam
 - name: gmx_editconf
@@ -17,3 +34,19 @@ tools:
   owner: chemteam
 - name: gmx_sim
   owner: chemteam
+- name: gmx_makendx
+  owner: chemteam
+- name: gmx_merge_topology_files
+  owner: chemteam
+- name: parmconv
+  owner: chemteam
+- name: md_converter
+  owner: chemteam
+- name: ambertools_acpype
+  owner: chemteam
+- name: biomd_neqgamma
+  owner: chemteam
+- name: ambertools_antechamber
+  owner: chemteam
+- name: mmpbsa_mmgbsa
+  owner: chemteam

usegalaxy.org/chemicaltoolbox.yml.lock

@@ -21,6 +21,60 @@ tools:
   - 538790c6c21b
   tool_panel_section_id: chemicaltoolbox
   tool_panel_section_label: ChemicalToolBox
+- name: rdock_rbdock
+  owner: bgruening
+  revisions:
+  - c362398df83b
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
+- name: rdock_rbcavity
+  owner: bgruening
+  revisions:
+  - 7e5c2e4bc227
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
+- name: rdock_sort_filter
+  owner: bgruening
+  revisions:
+  - d1ca4b45f615
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
+- name: sucos_docking_scoring
+  owner: bgruening
+  revisions:
+  - 4f1896782f7c
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
+- name: ctb_frankenstein_ligand
+  owner: bgruening
+  revisions:
+  - 7255688c77f3
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
+- name: enumerate_charges
+  owner: bgruening
+  revisions:
+  - bbbf5fb356dd
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
+- name: ctb_rdkit_descriptors
+  owner: bgruening
+  revisions:
+  - a1c53f0533b0
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
+- name: openbabel_compound_convert
+  owner: bgruening
+  revisions:
+  - e2c36f62e22f
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
+- name: get_online_data
+  owner: bgruening
+  revisions:
+  - 2538366eb8fb
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
 - name: gmx_setup
   owner: chemteam
   revisions:
@@ -51,3 +105,51 @@ tools:
   - a97dcfc23b4b
   tool_panel_section_id: chemicaltoolbox
   tool_panel_section_label: ChemicalToolBox
+- name: gmx_makendx
+  owner: chemteam
+  revisions:
+  - 5f9f51642a24
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
+- name: gmx_merge_topology_files
+  owner: chemteam
+  revisions:
+  - 534ff13ea227
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
+- name: parmconv
+  owner: chemteam
+  revisions:
+  - 5a97cb53a456
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
+- name: md_converter
+  owner: chemteam
+  revisions:
+  - ba83f0923369
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
+- name: ambertools_acpype
+  owner: chemteam
+  revisions:
+  - a0c154146234
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
+- name: biomd_neqgamma
+  owner: chemteam
+  revisions:
+  - afcb925def69
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
+- name: ambertools_antechamber
+  owner: chemteam
+  revisions:
+  - 4fff93efc0f9
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox
+- name: mmpbsa_mmgbsa
+  owner: chemteam
+  revisions:
+  - 45dc2555933c
+  tool_panel_section_id: chemicaltoolbox
+  tool_panel_section_label: ChemicalToolBox

usegalaxy.org/text_manipulation.yml

@@ -42,3 +42,5 @@ tools:
   owner: iuc
 - name: column_arrange_by_header
   owner: bgruening
+- name: add_line_to_file
+  owner: bgruening

usegalaxy.org/text_manipulation.yml.lock

@@ -6,19 +6,19 @@ tools:
 - name: column_maker
   owner: devteam
   revisions:
-  - 427903d47026
+  - 02026300aa45
   - 13b6f0007d9e
+  - 427903d47026
   - 464b9305180e
   - 6e8d94597139
-  - 02026300aa45
   tool_panel_section_id: text_manipulation
   tool_panel_section_label: Text Manipulation
 - name: annotatemyids
   owner: iuc
   revisions:
   - 1aae04680c4b
-  - b5d8e5475247
   - 44018dd6b447
+  - b5d8e5475247
   - f29602ae449e
   tool_panel_section_id: text_manipulation
   tool_panel_section_label: Text Manipulation
@@ -54,8 +54,8 @@ tools:
   owner: iuc
   revisions:
   - 1aae04680c4b
-  - b5d8e5475247
   - 44018dd6b447
+  - b5d8e5475247
   - f29602ae449e
   tool_panel_section_id: text_manipulation
   tool_panel_section_label: Text Manipulation
@@ -99,8 +99,8 @@ tools:
   owner: iuc
   revisions:
   - 60ff16842fcd
-  - dddadbbac949
   - 93a3ce78ce55
+  - dddadbbac949
   tool_panel_section_id: text_manipulation
   tool_panel_section_label: Text Manipulation
 - name: regex_find_replace
@@ -119,8 +119,8 @@ tools:
   owner: iuc
   revisions:
   - 1ea4e668bf73
-  - 33d61c89fb8d
   - 2e8f945f7285
+  - 33d61c89fb8d
   - 83069b38aa85
   - cf34c344508d
   tool_panel_section_id: text_manipulation
@@ -129,10 +129,10 @@ tools:
   owner: iuc
   revisions:
   - 6e72fd26a9d3
-  - f31bb1e5725d
-  - dfe38b7c34ed
   - bce29ec10b78
   - c29d2f80a066
+  - dfe38b7c34ed
+  - f31bb1e5725d
   tool_panel_section_id: text_manipulation
   tool_panel_section_label: Text Manipulation
 - name: concatenate_multiple_datasets
@@ -155,3 +155,9 @@ tools:
   - 6c6d26ff01ff
   tool_panel_section_id: text_manipulation
   tool_panel_section_label: Text Manipulation
+- name: add_line_to_file
+  owner: bgruening
+  revisions:
+  - 8e251055b1a9
+  tool_panel_section_id: text_manipulation
+  tool_panel_section_label: Text Manipulation