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6 | 6 | owner: chemteam |
7 | 7 | revisions: |
8 | 8 | - 095ad4d096d1 |
| 9 | + - a0c154146234 |
9 | 10 | tool_panel_section_id: chemicaltoolbox |
10 | 11 | tool_panel_section_label: ChemicalToolBox |
11 | 12 | - name: chembl |
|
17 | 18 | - name: ambertools_antechamber |
18 | 19 | owner: chemteam |
19 | 20 | revisions: |
| 21 | + - 4fff93efc0f9 |
20 | 22 | - 8a839e6a1e3e |
21 | 23 | tool_panel_section_id: chemicaltoolbox |
22 | 24 | tool_panel_section_label: ChemicalToolBox |
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96 | 98 | owner: chemteam |
97 | 99 | revisions: |
98 | 100 | - 070e3ecc3fda |
| 101 | + - 1d4dd4f908d4 |
99 | 102 | tool_panel_section_id: chemicaltoolbox |
100 | 103 | tool_panel_section_label: ChemicalToolBox |
101 | 104 | - name: openbabel_subsearch |
@@ -257,6 +260,7 @@ tools: |
257 | 260 | owner: bgruening |
258 | 261 | revisions: |
259 | 262 | - 67ee76f0e497 |
| 263 | + - bbbf5fb356dd |
260 | 264 | tool_panel_section_id: chemicaltoolbox |
261 | 265 | tool_panel_section_label: ChemicalToolBox |
262 | 266 | - name: sdf_to_tab |
@@ -361,6 +365,7 @@ tools: |
361 | 365 | owner: bgruening |
362 | 366 | revisions: |
363 | 367 | - 0993ac4f4a23 |
| 368 | + - a1c53f0533b0 |
364 | 369 | tool_panel_section_id: chemicaltoolbox |
365 | 370 | tool_panel_section_label: ChemicalToolBox |
366 | 371 | - name: qed |
@@ -542,6 +547,7 @@ tools: |
542 | 547 | - name: gmx_merge_topology_files |
543 | 548 | owner: chemteam |
544 | 549 | revisions: |
| 550 | + - 9389cd867cf2 |
545 | 551 | - bc31d02be922 |
546 | 552 | tool_panel_section_id: chemicaltoolbox |
547 | 553 | tool_panel_section_label: ChemicalToolBox |
@@ -814,3 +820,21 @@ tools: |
814 | 820 | - f261fded9631 |
815 | 821 | tool_panel_section_id: chemicaltoolbox |
816 | 822 | tool_panel_section_label: ChemicalToolBox |
| 823 | +- name: qcxms_neutral_run |
| 824 | + owner: recetox |
| 825 | + revisions: |
| 826 | + - 475bbef634d4 |
| 827 | + tool_panel_section_id: chemicaltoolbox |
| 828 | + tool_panel_section_label: ChemicalToolBox |
| 829 | +- name: qcxms_production_run |
| 830 | + owner: recetox |
| 831 | + revisions: |
| 832 | + - cbe34f060712 |
| 833 | + tool_panel_section_id: chemicaltoolbox |
| 834 | + tool_panel_section_label: ChemicalToolBox |
| 835 | +- name: qcxms_getres |
| 836 | + owner: recetox |
| 837 | + revisions: |
| 838 | + - 0109f244d25a |
| 839 | + tool_panel_section_id: chemicaltoolbox |
| 840 | + tool_panel_section_label: ChemicalToolBox |
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