cheminformatics.yaml.lock

install_repository_dependencies: true
install_resolver_dependencies: true
install_tool_dependencies: false
tools:
- name: tleap
  owner: chemteam
  revisions:
  - 3de1359b86cc
  tool_panel_section_label: ChemicalToolBox
- name: align_it
  owner: bgruening
  revisions:
  - 06d9381593a4
  - 10c0df29e6d1
  tool_panel_section_label: ChemicalToolBox
- name: ctb_im_xcos
  owner: bgruening
  revisions:
  - 73164cea9b60
  - 9b6210854c8c
  tool_panel_section_label: ChemicalToolBox
- name: ctb_im_screen
  owner: bgruening
  revisions:
  - 05cc95060024
  - 2c11d1f9e00b
  tool_panel_section_label: ChemicalToolBox
- name: ctb_im_rxn_maker
  owner: bgruening
  revisions:
  - 8ef5428fb809
  - e3c4312457b6
  tool_panel_section_label: ChemicalToolBox
- name: ctb_im_max_min_picker
  owner: bgruening
  revisions:
  - 2d9ca306538d
  - a20b87a3dc19
  tool_panel_section_label: ChemicalToolBox
- name: ctb_im_cluster_butina
  owner: bgruening
  revisions:
  - 65316a9205f5
  - ad2b25cca758
  tool_panel_section_label: ChemicalToolBox
- name: ctb_im_standardize
  owner: bgruening
  revisions:
  - 8ac4f037fdde
  - fbfac03ce8c3
  tool_panel_section_label: ChemicalToolBox
- name: ctb_im_o3dalign
  owner: bgruening
  revisions:
  - 46fe89ea20ef
  - b760f006cb6b
  tool_panel_section_label: ChemicalToolBox
- name: ctb_im_cluster_butina_matrix
  owner: bgruening
  revisions:
  - 0332c2ff19f2
  - d804c6e6d5ad
  tool_panel_section_label: ChemicalToolBox
- name: traj_selections_and_merge
  owner: chemteam
  revisions:
  - 8740338fdff4
  - a26c4750c7c7
  - f4a1e92ca3d2
  tool_panel_section_label: ChemicalToolBox
- name: ctb_im_constrained_conf_gen
  owner: bgruening
  revisions:
  - 9c5121dd2fd4
  - ac204d3f7312
  tool_panel_section_label: ChemicalToolBox
- name: ctb_im_conformers
  owner: bgruening
  revisions:
  - a4b1474efada
  - b6cdd73f0c14
  tool_panel_section_label: ChemicalToolBox
- name: ctb_im_rxn_smarts_filter
  owner: bgruening
  revisions:
  - ce27129127e0
  - d219d934cf1c
  tool_panel_section_label: ChemicalToolBox
- name: ctb_im_pbf_ev
  owner: bgruening
  revisions:
  - 1c7a7b74f677
  - 38b8e1d2bb78
  tool_panel_section_label: ChemicalToolBox
- name: openduck_run_smd
  owner: bgruening
  revisions:
  - 05c95b16823b
  tool_panel_section_label: ChemicalToolBox
- name: openduck_chunk
  owner: bgruening
  revisions:
  - 89c3bd4f50a3
  tool_panel_section_label: ChemicalToolBox
- name: mmpbsa_mmgbsa
  owner: chemteam
  revisions:
  - 12caa50c0d5f
  - 2c62c4422f7a
  - 45dc2555933c
  - 51023da731c0
  - 52e64e8cf203
  - 608098b3668d
  - 84c85e65027c
  - '879662481176'
  - 9234f137c6e1
  - cf2be7b90ea5
  - d09f116dfca5
  tool_panel_section_label: ChemicalToolBox
- name: xchem_transfs_scoring
  owner: bgruening
  revisions:
  - 8d9c8ba2ec86
  - de29b4f35536
  - f6f9b47d02b6
  tool_panel_section_label: ChemicalToolBox
- name: rxdock_sort_filter
  owner: bgruening
  revisions:
  - 3e4244e74d41
  - 475cde209992
  - 4ba7350f00ad
  - 7be0793dd448
  tool_panel_section_label: ChemicalToolBox
- name: rxdock_rbdock
  owner: bgruening
  revisions:
  - 07309bad01df
  - 35ee2e002bb0
  - 6fe6b0e10ed6
  - b34d068c2782
  tool_panel_section_label: ChemicalToolBox
- name: rxdock_rbcavity
  owner: bgruening
  revisions:
  - 0848d3b1a46f
  - 583dcdbdbf42
  - 7fac8e7a12d5
  - e99f861ba68a
  tool_panel_section_label: ChemicalToolBox
- name: rdock_sort_filter
  owner: bgruening
  revisions:
  - 13f16cd0500f
  - 4812dc209abd
  - 784a9f7f079e
  - a6ec6c55267e
  - c88da0252e85
  - cc3fc71ef636
  - d1ca4b45f615
  tool_panel_section_label: ChemicalToolBox
- name: rdock_rbdock
  owner: bgruening
  revisions:
  - 07fa39ed62c7
  - 1709d2c3dc20
  - 1a1600fde77a
  - 309fd04bcfd2
  - 5f291eef9ef3
  - a22969b08177
  - a428230b38f6
  - bad150d12198
  - c362398df83b
  - e4b7d1507a75
  tool_panel_section_label: ChemicalToolBox
- name: rdock_rbcavity
  owner: bgruening
  revisions:
  - 06f376dc117a
  - 2f218be61685
  - 5f73eb32ddbf
  - 744a777e9f90
  - 7e5c2e4bc227
  - 82193638d0c5
  - d52d6ee95cf2
  - df7ba4536f77
  tool_panel_section_label: ChemicalToolBox
- name: ctb_frankenstein_ligand
  owner: bgruening
  revisions:
  - 7255688c77f3
  - 7a4306d69801
  - 8e214e52e461
  tool_panel_section_label: ChemicalToolBox
- name: openbabel_structure_distance_finder
  owner: bgruening
  revisions:
  - 2c5c7da26e08
  - 49242402887b
  - 4c9d6b47045c
  - c066b5accacf
  - f0502d809c4b
  tool_panel_section_label: ChemicalToolBox
- name: sucos_max_score
  owner: bgruening
  revisions:
  - 2f110aef9b53
  - 55ac04db36aa
  - 85fad59f8168
  - 8eab6d2b7bdf
  - 9b48456a96fe
  - bb5365381c8f
  - bf99565cec1f
  - d4c67ced6abc
  tool_panel_section_label: ChemicalToolBox
- name: sucos_clustering
  owner: bgruening
  revisions:
  - 12725d4b90f3
  - 334ad24525db
  - 58d18838e244
  - 791c86130585
  - b8725fec8c7b
  - bd12f4b4c3a8
  - f80cfac80c53
  tool_panel_section_label: ChemicalToolBox
- name: sucos_docking_scoring
  owner: bgruening
  revisions:
  - 2e67eea82ff7
  - 4f1896782f7c
  - 8161c08627bf
  - a3c1e2eea7d3
  - a574f6e8b909
  - f8f53668d5a2
  - fe318c648502
  tool_panel_section_label: ChemicalToolBox
- name: sucos_clustering
  owner: bgruening
  revisions:
  - 12725d4b90f3
  - 334ad24525db
  - 58d18838e244
  - 791c86130585
  - b8725fec8c7b
  - bd12f4b4c3a8
  - f80cfac80c53
  tool_panel_section_label: ChemicalToolBox
- name: sucos_clustering
  owner: bgruening
  revisions:
  - 12725d4b90f3
  - 334ad24525db
  - 58d18838e244
  - 791c86130585
  - b8725fec8c7b
  - bd12f4b4c3a8
  - f80cfac80c53
  tool_panel_section_label: ChemicalToolBox
- name: qed
  owner: bgruening
  revisions:
  - 52a8d34dd08f
  - ab73abead7fa
  - fc45bf8b6e01
  tool_panel_section_label: ChemicalToolBox
- name: padel
  owner: bgruening
  revisions:
  - 30c673b5b061
  - a84bcb007b09
  tool_panel_section_label: ChemicalToolBox
- name: md_converter
  owner: chemteam
  revisions:
  - 1c25c23ff450
  - 730ef07b90ae
  - 79e8ab8f1e81
  - acce5039ece7
  - b61cbdf78765
  - ba83f0923369
  - ccfbd956a2d3
  - d76bea4c85f3
  - d7ec25187599
  tool_panel_section_label: ChemicalToolBox
- name: gmx_setup
  owner: chemteam
  revisions:
  - 070e3ecc3fda
  - 1a5991ec7ce1
  - 1d4dd4f908d4
  - 2c349b027a01
  - 35b314fe6c90
  - 4c48f2526697
  - 4da9ee404eab
  - 5463ee41fe6b
  - 8ad46f918541
  - 8b2553f4f114
  - 92a2fedec6c9
  - a66c193fafdb
  - acc9922f3eab
  - b43abebffad6
  - c124921a9e5f
  - c7bcae9fe040
  - cac1886249a2
  - ccdf0b30a422
  - cf03bccaa325
  - ea2287ee360b
  - ed736e6eee39
  tool_panel_section_label: ChemicalToolBox
- name: gmx_em
  owner: chemteam
  revisions:
  - 1b46398cc8ca
  - 40835063146c
  - 476cdf677b03
  - 55918daa5651
  - 59c662ca4211
  - 5ced6b7070b6
  - 6b79ed3d924d
  - 6d9a9ab96195
  - 715cd0e87781
  - 8d4c8a79eadd
  - 91fc33483094
  - 9660b2c5fdda
  - a71723f870f7
  - aeec3c2719da
  - b46d4b4d995c
  - c1e98d48b8b4
  - d532b7e5f64b
  - dc98e5c8165a
  - ea7b9183bf30
  - eb6564a60136
  - f5d979cb4b54
  tool_panel_section_label: ChemicalToolBox
- name: gmx_solvate
  owner: chemteam
  revisions:
  - 1809414a9454
  - 27ea4e1a3f95
  - 2c8ed1b52bf7
  - 2dfcf594c838
  - 3c77d66e7fe5
  - 589652e8eb31
  - 598e0078040b
  - 61094e01eff9
  - 645139abefae
  - 696c5419ea84
  - 7161b230adad
  - 7568ae18908a
  - 77aaf9a68166
  - 970455561ad1
  - 97b2c06ae168
  - 9a1e472aa515
  - ae87e7b2454c
  - b37a1d7bf6c2
  - bd858380ad7a
  - c4fbab8e03c5
  - cdacad684da1
  - dc2400b6361d
  - e205c82e9959
  tool_panel_section_label: ChemicalToolBox
- name: gmx_md
  owner: chemteam
  revisions:
  - 2e28934c1d8c
  - 609d93596b61
  - d97433b7d482
  tool_panel_section_label: ChemicalToolBox
- name: gmx_merge_topology_files
  owner: chemteam
  revisions:
  - 04abdf96978b
  - 06ea4e040d45
  - 17c12d5cb336
  - 19d4b07e7ca7
  - 319a28774da9
  - 33ed3c26b8c2
  - 3c56532ba462
  - 3cf3b3b305ea
  - 439bf0e21ca1
  - 534ff13ea227
  - 7445eb668895
  - 8ddd75c21cbd
  - 930a403f7389
  - 9389cd867cf2
  - 9987b0933704
  - bc31d02be922
  - ced8ec975548
  - d1d0efda35c0
  - f24cd390b743
  - f2faba46d680
  tool_panel_section_label: ChemicalToolBox
- name: gmx_sim
  owner: chemteam
  revisions:
  - 171ce1253b19
  - 1a5960636405
  - 2e219a2d9327
  - 4b4232c98b6e
  - 4c4f1761d31f
  - 4dba9a5b74fc
  - 525ca7c8065f
  - 5642f48f5698
  - 633f27174e8f
  - 73008ef1f487
  - 807aa4c9293d
  - a97dcfc23b4b
  - b1061cc2653a
  - b7cebf442209
  - c0c9a5024177
  - cdaed42b4223
  - d1f803b5943c
  - da8753545526
  - ec3f665cca3e
  - ef8e6d99fc15
  - f197e34c33a9
  tool_panel_section_label: ChemicalToolBox
- name: gmx_fep
  owner: chemteam
  revisions:
  - 19d1d4c30402
  - 453311042f29
  - c1bcdba99bb3
  tool_panel_section_label: ChemicalToolBox
- name: gmx_trj
  owner: chemteam
  revisions:
  - 0f2ced72d16f
  - 16fad30d566a
  - 240834a8b602
  - 32052c6c3310
  - 4a303225d447
  - 6ac5f450ad31
  - 6dcfdac2dcae
  - 72459c3ea5f6
  - 9363254ef848
  - 95fa9dfbc4bb
  - aefa274e0126
  - b2acdbff8dfb
  - b4705476229d
  - bb0053c4e4f2
  - cdf93d057569
  - e9cc595562b8
  tool_panel_section_label: ChemicalToolBox
- name: gmx_energy
  owner: chemteam
  revisions:
  - 0920286a2d41
  - 345c2a16b95f
  - 5579659312e6
  - 58c3e6711e94
  - 593c63b5aff8
  - 6dbf73a62977
  - 97872d87ba80
  - b3ce2a978520
  - b4a47b4ed264
  - c8d2c0162b6e
  - d2f955aea23a
  - f26afd1b7104
  - fdf2cc80adb5
  tool_panel_section_label: ChemicalToolBox
- name: gmx_restraints
  owner: chemteam
  revisions:
  - 14a7bf3e03df
  - 25b8272872c8
  - 42e4eda6eb5d
  - 455470c9d8e6
  - 4f371a6a30d4
  - 509aa136d4e3
  - 54eadeb47ab9
  - 642ce5c16ae8
  - 9dde06738154
  - a550cfa43262
  - ca6a4740114e
  - f79f4671eaf2
  - f9dd1349d76d
  tool_panel_section_label: ChemicalToolBox
- name: gmx_makendx
  owner: chemteam
  revisions:
  - 01a435922dd5
  - 358747bce4fd
  - 5f9f51642a24
  - 9acc0fc74373
  - a72a739de916
  - a80e10e9f686
  - abe615727ccd
  - b3ae940ed305
  - bff4c37097b5
  - c102b3f42778
  - c119d1b9941b
  - d9eb276dfa32
  - e3e536aa2633
  tool_panel_section_label: ChemicalToolBox
- name: gmx_editconf
  owner: chemteam
  revisions:
  - 067c643b0cc0
  - 0fac8e2afc13
  - 206b219f4847
  - 259a1b8a1a39
  - 3b8a9d5ced85
  - 79cfd9ead848
  - 861b2487aaea
  - 88076940fa94
  - 8be9cb12a4fa
  - b9e25ec471eb
  - bfb65cb551d8
  - d06c503b33bd
  - e69ce1e7fb6a
  tool_panel_section_label: ChemicalToolBox
- name: gmx_check
  owner: chemteam
  revisions:
  - 26467f738ed4
  - 9ad99037117b
  tool_panel_section_label: ChemicalToolBox
- name: alchemical_analysis
  owner: chemteam
  revisions:
  - 5f136e371f44
  - c1fa72716efc
  tool_panel_section_label: ChemicalToolBox
- name: ctb_rdkit_descriptors
  owner: bgruening
  revisions:
  - 0993ac4f4a23
  - 414edd9ea77d
  - 617d4555d8d3
  - 6674260c1459
  - 749cc765636b
  - a1c53f0533b0
  - cf725c82c865
  - d68bf44e1f5c
  tool_panel_section_label: ChemicalToolBox
- name: packmol
  owner: chemteam
  revisions:
  - 0b8a0ce446f5
  - 539fb45630e6
  - ddb1ae2cf028
  tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_angle
  owner: chemteam
  revisions:
  - 567f8c5d4680
  - 62ce73c9d737
  - 7c5fd4117a07
  - a0d210b9d287
  - ad135cf42274
  - e3fee32a78e8
  - e7d0075052c9
  - fc7293c6cb6a
  tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_rdf
  owner: chemteam
  revisions:
  - 0f17d0720565
  - 1a220575ad7a
  - 36babbdd7818
  - 4510baed86ee
  - 49076afc90b1
  - 49dac57d004a
  - 9bb57bd1fdc8
  - b63a8bdb4b90
  tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_dihedral
  owner: chemteam
  revisions:
  - 0493024c3318
  - 47dd4e854598
  - 554f60da9c8f
  - 976cfd44b921
  - aaa130695a2b
  - d8178fe9aaff
  - f55dd7c08112
  - f95d4348ed7c
  tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_distance
  owner: chemteam
  revisions:
  - 312f912de69d
  - 489b25966bb9
  - 8a1a8e2fbad4
  - aa4090b50e7b
  - c33b972fe040
  - d540ea77b909
  - fd987ff06ceb
  - ffd6f8d159e1
  tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_ramachandran_plot
  owner: chemteam
  revisions:
  - 70a2d548e62c
  - 8bd0e29927da
  - af9f01ca6a5c
  - b348dfa55e0a
  - be5eaea0b2d1
  - ce0728b92289
  - d710c7f00ae6
  tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_hbonds
  owner: chemteam
  revisions:
  - 469ad3ea5a5f
  - 4c36f5ad2799
  - 5c38e38dbc35
  - 5efd0c95f97e
  - b17ce46509ad
  - d23ef0663267
  - dfda5e713926
  tool_panel_section_label: ChemicalToolBox
- name: vmd_hbonds
  owner: chemteam
  revisions:
  - 8aa5e465b043
  tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_cosine_analysis
  owner: chemteam
  revisions:
  - 48d6a6eb438b
  - 9a3a1f698fc6
  - a842da7ef42b
  - d18e7db42633
  - d60c274980f7
  - e39bc1f90d8f
  - ebeb72aa39a8
  tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_endtoend
  owner: chemteam
  revisions:
  - 78aa3659fcd1
  - 795a5996cdc8
  - ce9dc91ff87f
  tool_panel_section_label: ChemicalToolBox
- name: acpype_amber2gromacs
  owner: chemteam
  revisions:
  - 5b4ae74b7f0b
  - 79c856227ff1
  tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_ramachandran_protein
  owner: chemteam
  revisions:
  - 060b9d9ec8cf
  - 0f270722aca6
  - 631b2a62d500
  tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_extract_rmsd
  owner: chemteam
  revisions:
  - 589f8ef21e58
  - 743bd6aa3c7a
  - 8f6ad93973cb
  tool_panel_section_label: ChemicalToolBox
- name: bio3d_rmsf
  owner: chemteam
  revisions:
  - 4354d92dc1aa
  - 6bcb804a54c3
  - e838317708a6
  tool_panel_section_label: ChemicalToolBox
- name: bio3d_rmsd
  owner: chemteam
  revisions:
  - 75fd897bd85d
  - 77e28e1da9f4
  - f871c9a8cb7c
  tool_panel_section_label: ChemicalToolBox
- name: bio3d_pca
  owner: chemteam
  revisions:
  - 24867ab16f36
  - 994c509873db
  - f56fb2762abb
  tool_panel_section_label: ChemicalToolBox
- name: bio3d_pca_visualize
  owner: chemteam
  revisions:
  - 65bfd1b90b96
  - 7ac6900f4790
  - f61a718993fd
  tool_panel_section_label: ChemicalToolBox
- name: bio3d_dccm
  owner: chemteam
  revisions:
  - 18440ff54f63
  - 386b4f4b6a85
  - c9ae0c833ded
  tool_panel_section_label: ChemicalToolBox
- name: fastpca
  owner: chemteam
  revisions:
  - 6f2029791c94
  - 9ca30ad95444
  - d9f8cc3258f9
  - dd195f7a791c
  tool_panel_section_label: ChemicalToolBox
- name: biomd_extract_clusters
  owner: chemteam
  revisions:
  - 078dfd7fb26d
  - ad49025ba90d
  - e0ecaf2d05fb
  tool_panel_section_label: ChemicalToolBox
- name: biomd_rmsd_clustering
  owner: chemteam
  revisions:
  - b001ebc8bf58
  - b9c46dbe9605
  - ee1f38eb220e
  tool_panel_section_label: ChemicalToolBox
- name: biomd_neqgamma
  owner: chemteam
  revisions:
  - 4f3222cb5cf6
  - afcb925def69
  tool_panel_section_label: ChemicalToolBox
- name: prepare_ligands_for_docking
  owner: bgruening
  revisions:
  - 015ccbd1ad68
  - 06340f46ecb8
  - 2ba07316c7e0
  - 5486f7a2b0cb
  - a5f4b80e6769
  - b8838a9aa31a
  - de4c80d17527
  tool_panel_section_label: ChemicalToolBox
- name: openbabel_remsmall
  owner: bgruening
  revisions:
  - 0c95b0f51114
  - 11952f619e90
  - ac9567d307a2
  - aebc671bae78
  - c8d8caa9a54d
  - d7f0ca1f2669
  - e38d865baa37
  - e70dc90a1e58
  - e94b2920d4e4
  tool_panel_section_label: ChemicalToolBox
- name: openbabel_obgrep
  owner: bgruening
  revisions:
  - 14712e15f196
  - 1c418abdafd9
  - 274193d6c443
  - 2912ebf12ef2
  - 50dc8ca09a50
  - 78640d0127ce
  - 8b23033ff72c
  - 99517f9b780d
  - f27e2eaffb5f
  tool_panel_section_label: ChemicalToolBox
- name: openbabel_change_title
  owner: bgruening
  revisions:
  - 01ab890bf0ad
  - 2cd8aee0d830
  - 3bf4dcc945f9
  - 3ecaa9634126
  - 49d21d05f77c
  - 5b66a1684f18
  - 9c15e92bed39
  - a84187d7bda6
  - eed751918a20
  - f924a1728291
  tool_panel_section_label: ChemicalToolBox
- name: openbabel_genprop
  owner: bgruening
  revisions:
  - 417845394cdf
  - 53cf744d1c6f
  - a26f96c1f061
  - a72ae2711a97
  - aafffb37d168
  - b249bf9be0d1
  - c427987b54fd
  - e4ece69f1b32
  - ebe0654a8b85
  tool_panel_section_label: ChemicalToolBox
- name: openbabel_remions
  owner: bgruening
  revisions:
  - 04da8dc033e1
  - 3153b6f3087c
  - 34fb5da28776
  - 354c048550f7
  - 4e3b2049a4d3
  - 76bbd52058ab
  - 9249b0e0e6bd
  - abceed0106cd
  - cc8ca507174f
  tool_panel_section_label: ChemicalToolBox
- name: openbabel_multi_obgrep
  owner: bgruening
  revisions:
  - 09640954740c
  tool_panel_section_label: ChemicalToolBox
- name: openbabel_svg_depiction
  owner: bgruening
  revisions:
  - 136ceea822f5
  - 3ec5e9a716ac
  - 672b3365ddbc
  - 7672039a0bb0
  - a66827fc370d
  - ba2d56f16904
  - d3b48303045b
  - ed50b83b02e9
  - ff95203c7e4b
  tool_panel_section_label: ChemicalToolBox
- name: openbabel_spectrophore_search
  owner: bgruening
  revisions:
  - 0b9ee280c439
  - 330514267c57
  - 3d91d24e89c5
  - 63a121e6f224
  - 9ce9f996b941
  - aedce3959676
  - afd14e10a318
  - d92ada24e4ad
  - f93f3e01abe8
  tool_panel_section_label: ChemicalToolBox
- name: openbabel_remove_protonation_state
  owner: bgruening
  revisions:
  - 00263ca6ffb8
  - 0bf5331f62ef
  - 44488fa95d1d
  - 5dc2a6cd6da1
  - 612c134546a2
  - adc3b24c083f
  - b578d0c101cd
  - bf4e668b6690
  - e376ba0fcde0
  tool_panel_section_label: ChemicalToolBox
- name: openbabel_compound_convert
  owner: bgruening
  revisions:
  - 1400d1977e7b
  - 1c66bf08f687
  - 37f6668ce540
  - a072cb207571
  - a9df9aae60bb
  - b59c91adeac1
  - d00ae56d3ba5
  - e2c36f62e22f
  - e6011617c748
  tool_panel_section_label: ChemicalToolBox
- name: openbabel_subsearch
  owner: bgruening
  revisions:
  - 171c94786a56
  - 202e3a64859b
  - 80d78559a5a3
  - 9a83f24376b0
  - ab2b9d87b067
  - bd678d7db2ae
  - c19608db6b15
  - c4abd2c7d5f6
  - fc199b60875d
  tool_panel_section_label: ChemicalToolBox
- name: openbabel_filter
  owner: bgruening
  revisions:
  - 0e382252d23d
  - 340f8d63c1f4
  - 69e02cf88856
  - 72d13f75b67c
  - 8ee975c49a3d
  - a9ea2eac7300
  - da0059ee548a
  - da03b00048b1
  - df4dc55197dd
  - ff2dd4b7d918
  tool_panel_section_label: ChemicalToolBox
- name: openbabel_addh
  owner: bgruening
  revisions:
  - 0691e5e97cd5
  - 43167f164076
  - 6e4b7e0c61a6
  - 716dcb5bbb71
  - 883fe4f7f1b2
  - 976a5975b952
  - bfb8555f0003
  - d2e6d682bcd0
  - f697d9601273
  tool_panel_section_label: ChemicalToolBox
- name: openbabel_remduplicates
  owner: bgruening
  revisions:
  - 12aca74f07d7
  - 1dd562ae055d
  - 39895aff0dd7
  - 50ca8845e7f5
  - 65254472e5b4
  - 854a7a169623
  - b2569e22b40c
  - d751e92477ea
  - e289f65f6b91
  tool_panel_section_label: ChemicalToolBox
- name: autodock_vina_prepare_box
  owner: bgruening
  revisions:
  - 4f7c5cad3377
  - 668c60aa4799
  - 73c2c9774c2d
  - 761762031eee
  - 8f766d9652a2
  - 908880455b2d
  - ad35eaa204ea
  tool_panel_section_label: ChemicalToolBox
- name: autodock_vina_prepare_ligand
  owner: bgruening
  revisions:
  - 50871000e977
  - f6eb53a200df
  tool_panel_section_label: ChemicalToolBox
- name: autodock_vina
  owner: bgruening
  revisions:
  - 0ae768a0e5c0
  - 7a871df65202
  - 7b2f205b3f68
  - 90ea16534012
  tool_panel_section_label: ChemicalToolBox
- name: get_online_data
  owner: bgruening
  revisions:
  - 2538366eb8fb
  tool_panel_section_label: ChemicalToolBox
- name: get_pubchem
  owner: bgruening
  revisions:
  - 4d966d5bdd17
  - cd19c3fab3a6
  tool_panel_section_label: ChemicalToolBox
- name: get_pdb
  owner: bgruening
  revisions:
  - 538790c6c21b
  tool_panel_section_label: ChemicalToolBox
- name: mordred
  owner: bgruening
  revisions:
  - cc0f89287ecf
  - d074b0c2b54f
  - e2f40a02f31a
  - ea68b86303e2
  tool_panel_section_label: ChemicalToolBox
- name: ambertools_acpype
  owner: chemteam
  revisions:
  - 095ad4d096d1
  - 0d640d752e8a
  - 2417677038b2
  - 27ee142314a9
  - 2e202f6c3034
  - 597ee2f97479
  - 6ca543ec1bf8
  - 710301bc46fa
  - 7e0b829bbc22
  - a0c154146234
  - c6afbb28f547
  - c8cdde00b105
  - da6bd1975a71
  - f4230f116196
  tool_panel_section_label: ChemicalToolBox
- name: ambertools_antechamber
  owner: chemteam
  revisions:
  - 04f6bb5fe7c7
  - 29aa7091e533
  - 4fff93efc0f9
  - 511c4bd8aa6d
  - 59a0424937cc
  - 5f3f7376a0e3
  - 8029dfe04b28
  - 8a839e6a1e3e
  - c280abd461a6
  - c6e895c6bb75
  - ca57ded3ec32
  - d3cdf6fe972a
  - df191be5f11a
  - e4de81eea04c
  tool_panel_section_label: ChemicalToolBox
- name: ambertools_parmchk2
  owner: chemteam
  revisions:
  - 00ff41b1d49a
  - 0c0104b3d5da
  - 26876112c25b
  - 3549852f413f
  - 6aa2b60f3195
  - 75cf92df2580
  - 79f570a89e3d
  - 7afe7044a2aa
  - 7c9bfca84241
  - 96b872138d3b
  - a0099ea2ef8b
  - cf9f1f2688b5
  - dbfb86927de6
  - ecc43bf27a49
  tool_panel_section_label: ChemicalToolBox
- name: chembl
  owner: bgruening
  revisions:
  - 1ade252ebe08
  - 1d6fb7967ae9
  - 59eea7d0d720
  - 6f8458d1cf46
  - 8b6ba267714b
  - 915e9be38994
  - a43a00845834
  - a446ea7e2bc1
  - f56492688f43
  tool_panel_section_label: ChemicalToolBox
- name: chembl_structure_pipeline
  owner: bgruening
  revisions:
  - 2f59c6239f25
  tool_panel_section_label: ChemicalToolBox
- name: fpocket
  owner: bgruening
  revisions:
  - 2063e965531c
  - 4cc9d85c3bae
  - 4fb73be7f4cb
  - 909c8763f127
  tool_panel_section_label: ChemicalToolBox
- name: sdf_to_tab
  owner: bgruening
  revisions:
  - 06828e0cc8a7
  - 193389d3a5f0
  - 351fbd750a6d
  - 4beb3e026bbb
  - 55553120df69
  - 71bc02c59d3a
  tool_panel_section_label: ChemicalToolBox
- name: enumerate_charges
  owner: bgruening
  revisions:
  - 0f3e5c69251e
  - 2a868592ebcb
  - 36360fa103d6
  - 67ee76f0e497
  - bbbf5fb356dd
  tool_panel_section_label: ChemicalToolBox
- name: rdconf
  owner: bgruening
  revisions:
  - 5c501eb8d56c
  tool_panel_section_label: ChemicalToolBox
- name: parmconv
  owner: chemteam
  revisions:
  - 267a70416daf
  - 2b82fc7bec67
  - 30120022aa5c
  - 5a97cb53a456
  - 6c6cecf51bd0
  - 6d0677a148fe
  - 88658acb9337
  - b500cc25dd15
  - da2252f1ccab
  - e99af9b44cbb
  tool_panel_section_label: ChemicalToolBox
- name: apoc
  owner: earlhaminst
  revisions:
  - 451f90534945
  - 67d2a6f3b4e3
  tool_panel_section_label: ChemicalToolBox
- name: smina
  owner: earlhaminst
  revisions:
  - 7c0bb0c48a27
  tool_panel_section_label: ChemicalToolBox
- name: gmx_rg
  owner: chemteam
  revisions:
  - 018628703771
  - 28c34e9949ac
  - 2b19cec3cca9
  - a5afe283962d
  - b01f3db44534
  - f360f62ac4c4
  tool_panel_section_label: ChemicalToolBox
- name: acpype_amber2gromacs
  owner: chemteam
  revisions:
  - 5b4ae74b7f0b
  - 79c856227ff1
  tool_panel_section_label: ChemicalToolBox
- name: gromacs_modify_topology
  owner: chemteam
  revisions:
  - 5521a057ed6a
  tool_panel_section_label: ChemicalToolBox
- name: gromacs_extract_topology
  owner: chemteam
  revisions:
  - 9faa4f4b8b76
  tool_panel_section_label: ChemicalToolBox
- name: gmx_get_builtin_file
  owner: chemteam
  revisions:
  - 124c21408519
  - 1f98845f4df4
  - 377fe4ce732d
  - 42dfec375136
  - a81256d23782
  tool_panel_section_label: ChemicalToolBox
- name: gmx_rmsd
  owner: chemteam
  revisions:
  - e8e3636338c8
  tool_panel_section_label: ChemicalToolBox
- name: gmx_rmsf
  owner: chemteam
  revisions:
  - f261fded9631
  tool_panel_section_label: ChemicalToolBox