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cheminformatics.yaml
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cheminformatics.yaml
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---
install_repository_dependencies: true
install_resolver_dependencies: true
install_tool_dependencies: false
tools:
- name: tleap
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: align_it
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: ctb_im_xcos
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: ctb_im_screen
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: ctb_im_rxn_maker
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: ctb_im_max_min_picker
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: ctb_im_cluster_butina
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: ctb_im_standardize
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: ctb_im_o3dalign
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: ctb_im_cluster_butina_matrix
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: traj_selections_and_merge
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: ctb_im_constrained_conf_gen
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: ctb_im_conformers
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: ctb_im_rxn_smarts_filter
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: ctb_im_pbf_ev
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openduck_run_smd
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openduck_chunk
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: mmpbsa_mmgbsa
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: xchem_transfs_scoring
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: rxdock_sort_filter
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: rxdock_rbdock
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: rxdock_rbcavity
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: rdock_sort_filter
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: rdock_rbdock
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: rdock_rbcavity
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: ctb_frankenstein_ligand
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openbabel_structure_distance_finder
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: sucos_max_score
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: sucos_clustering
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: sucos_docking_scoring
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: sucos_clustering
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: sucos_clustering
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: qed
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: padel
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: md_converter
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_setup
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_em
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_solvate
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_md
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_merge_topology_files
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_sim
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_fep
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_trj
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_energy
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_restraints
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_makendx
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_editconf
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_check
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: alchemical_analysis
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: ctb_rdkit_descriptors
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: packmol
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_angle
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_rdf
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_dihedral
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_distance
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_ramachandran_plot
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_hbonds
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: vmd_hbonds
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_cosine_analysis
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_endtoend
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: acpype_amber2gromacs
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_ramachandran_protein
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: mdanalysis_extract_rmsd
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: bio3d_rmsf
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: bio3d_rmsd
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: bio3d_pca
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: bio3d_pca_visualize
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: bio3d_dccm
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: fastpca
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: biomd_extract_clusters
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: biomd_rmsd_clustering
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: biomd_neqgamma
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: prepare_ligands_for_docking
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openbabel_remsmall
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openbabel_obgrep
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openbabel_change_title
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openbabel_genprop
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openbabel_remions
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openbabel_multi_obgrep
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openbabel_svg_depiction
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openbabel_spectrophore_search
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openbabel_remove_protonation_state
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openbabel_compound_convert
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openbabel_subsearch
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openbabel_filter
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openbabel_addh
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: openbabel_remduplicates
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: autodock_vina_prepare_box
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: autodock_vina_prepare_ligand
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: autodock_vina
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: get_online_data
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: get_pubchem
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: get_pdb
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: mordred
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: ambertools_acpype
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: ambertools_antechamber
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: ambertools_parmchk2
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: chembl
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: chembl_structure_pipeline
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: fpocket
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: sdf_to_tab
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: enumerate_charges
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: rdconf
owner: bgruening
tool_panel_section_label: ChemicalToolBox
- name: parmconv
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: apoc
owner: earlhaminst
tool_panel_section_label: ChemicalToolBox
- name: smina
owner: earlhaminst
tool_panel_section_label: ChemicalToolBox
- name: gmx_rg
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: acpype_amber2gromacs
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gromacs_modify_topology
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gromacs_extract_topology
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_get_builtin_file
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_rmsd
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: gmx_rmsf
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: qiskit_xyz2pdb
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: pulchra
owner: chemteam
tool_panel_section_label: ChemicalToolBox
- name: biopdb_align_and_rmsd
owner: chemteam
tool_panel_section_label: ChemicalToolBox