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cheminformatics.yaml.lock
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cheminformatics.yaml.lock
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install_repository_dependencies: true
install_resolver_dependencies: true
install_tool_dependencies: false
tools:
- name: gmx_npt
owner: chemteam
revisions:
- 5b01e6df25a0
- 93e39b0321c7
tool_panel_section_label: ChemicalToolBox
- name: md_converter
owner: chemteam
revisions:
- acce5039ece7
tool_panel_section_label: ChemicalToolBox
- name: gmx_setup
owner: chemteam
revisions:
- acc9922f3eab
- c124921a9e5f
tool_panel_section_label: ChemicalToolBox
- name: gmx_em
owner: chemteam
revisions:
- 6d9a9ab96195
- ea7b9183bf30
tool_panel_section_label: ChemicalToolBox
- name: gmx_solvate
owner: chemteam
revisions:
- 65946f250c89
- 77aaf9a68166
tool_panel_section_label: ChemicalToolBox
- name: gmx_md
owner: chemteam
revisions:
- 609d93596b61
- d97433b7d482
tool_panel_section_label: ChemicalToolBox
- name: gmx_nvt
owner: chemteam
revisions:
- 3a018cc1f690
- f425c1453662
tool_panel_section_label: ChemicalToolBox
- name: gmx_merge_topology_files
owner: chemteam
revisions:
- 33ed3c26b8c2
tool_panel_section_label: ChemicalToolBox
- name: ctb_rdkit_descriptors
owner: bgruening
revisions:
- 6674260c1459
- 749cc765636b
tool_panel_section_label: ChemicalToolBox
- name: packmol
owner: chemteam
revisions:
- 0b8a0ce446f5
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_angle
owner: chemteam
revisions:
- ad135cf42274
- fc7293c6cb6a
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_rdf
owner: chemteam
revisions:
- 49dac57d004a
- 9bb57bd1fdc8
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_dihedral
owner: chemteam
revisions:
- 554f60da9c8f
- f95d4348ed7c
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_distance
owner: chemteam
revisions:
- 489b25966bb9
- c33b972fe040
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_ramachandran_plot
owner: chemteam
revisions:
- d710c7f00ae6
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_hbonds
owner: chemteam
revisions:
- 469ad3ea5a5f
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_cosine_analysis
owner: chemteam
revisions:
- ebeb72aa39a8
tool_panel_section_label: ChemicalToolBox
- name: bio3d_rmsf
owner: chemteam
revisions:
- 4354d92dc1aa
- e838317708a6
tool_panel_section_label: ChemicalToolBox
- name: bio3d_rmsd
owner: chemteam
revisions:
- 75fd897bd85d
- f871c9a8cb7c
tool_panel_section_label: ChemicalToolBox
- name: bio3d_pca
owner: chemteam
revisions:
- 994c509873db
- f56fb2762abb
tool_panel_section_label: ChemicalToolBox
- name: bio3d_pca_visualize
owner: chemteam
revisions:
- 65bfd1b90b96
- 7ac6900f4790
tool_panel_section_label: ChemicalToolBox
- name: bio3d_dccm
owner: chemteam
revisions:
- 18440ff54f63
- 386b4f4b6a85
tool_panel_section_label: ChemicalToolBox
- name: prepare_ligands_for_docking
owner: bgruening
revisions:
- 06340f46ecb8
tool_panel_section_label: ChemicalToolBox
- name: openbabel_remsmall
owner: bgruening
revisions:
- 11952f619e90
- c8d8caa9a54d
- e70dc90a1e58
tool_panel_section_label: ChemicalToolBox
- name: openbabel_obgrep
owner: bgruening
revisions:
- 1c418abdafd9
- 50dc8ca09a50
- 99517f9b780d
tool_panel_section_label: ChemicalToolBox
- name: openbabel_change_title
owner: bgruening
revisions:
- 3bf4dcc945f9
- 9c15e92bed39
- a84187d7bda6
tool_panel_section_label: ChemicalToolBox
- name: openbabel_genprop
owner: bgruening
revisions:
- 53cf744d1c6f
- aafffb37d168
- ebe0654a8b85
tool_panel_section_label: ChemicalToolBox
- name: openbabel_remions
owner: bgruening
revisions:
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tool_panel_section_label: ChemicalToolBox
- name: openbabel_multi_obgrep
owner: bgruening
revisions:
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tool_panel_section_label: ChemicalToolBox
- name: openbabel_svg_depiction
owner: bgruening
revisions:
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- 672b3365ddbc
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tool_panel_section_label: ChemicalToolBox
- name: openbabel_spectrophore_search
owner: bgruening
revisions:
- 0b9ee280c439
- aedce3959676
- f93f3e01abe8
tool_panel_section_label: ChemicalToolBox
- name: openbabel_remove_protonation_state
owner: bgruening
revisions:
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- 44488fa95d1d
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tool_panel_section_label: ChemicalToolBox
- name: openbabel_compound_convert
owner: bgruening
revisions:
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- a9df9aae60bb
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tool_panel_section_label: ChemicalToolBox
- name: openbabel_subsearch
owner: bgruening
revisions:
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tool_panel_section_label: ChemicalToolBox
- name: openbabel_filter
owner: bgruening
revisions:
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- 69e02cf88856
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tool_panel_section_label: ChemicalToolBox
- name: openbabel_addh
owner: bgruening
revisions:
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tool_panel_section_label: ChemicalToolBox
- name: openbabel_remduplicates
owner: bgruening
revisions:
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tool_panel_section_label: ChemicalToolBox
- name: autodock_vina_prepare_box
owner: bgruening
revisions:
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- 761762031eee
tool_panel_section_label: ChemicalToolBox
- name: get_online_data
owner: bgruening
revisions:
- 2538366eb8fb
tool_panel_section_label: ChemicalToolBox
- name: get_pubchem
owner: bgruening
revisions:
- cd19c3fab3a6
tool_panel_section_label: ChemicalToolBox
- name: get_pdb
owner: bgruening
revisions:
- 538790c6c21b
tool_panel_section_label: ChemicalToolBox
- name: mordred
owner: bgruening
revisions:
- e2f40a02f31a
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tool_panel_section_label: ChemicalToolBox
- name: ambertools_acpype
owner: chemteam
revisions:
- 2e202f6c3034
tool_panel_section_label: ChemicalToolBox
- name: ambertools_antechamber
owner: chemteam
revisions:
- 511c4bd8aa6d
tool_panel_section_label: ChemicalToolBox
- name: ambertools_parmchk2
owner: chemteam
revisions:
- a0099ea2ef8b
tool_panel_section_label: ChemicalToolBox