cheminformatics.not-installable-revisions.yaml

tools:
- name: mmpbsa_mmgbsa
  owner: chemteam
  revisions:
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- name: rxdock_sort_filter
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- name: rxdock_rbcavity
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- name: rdock_sort_filter
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- name: rdock_rbdock
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- name: openbabel_structure_distance_finder
  owner: bgruening
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- name: sucos_max_score
  owner: bgruening
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- name: sucos_clustering
  owner: bgruening
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- name: sucos_docking_scoring
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- name: padel
  owner: bgruening
  revisions:
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- name: md_converter
  owner: chemteam
  revisions:
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- name: gmx_setup
  owner: chemteam
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- name: gmx_md
  owner: chemteam
  revisions:
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- name: gmx_merge_topology_files
  owner: chemteam
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  owner: chemteam
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- name: gmx_fep
  owner: chemteam
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- name: gmx_trj
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- name: gmx_energy
  owner: chemteam
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  owner: chemteam
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- name: alchemical_analysis
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- name: ctb_rdkit_descriptors
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- name: packmol
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- name: mdanalysis_angle
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- name: mdanalysis_ramachandran_plot
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- name: mdanalysis_hbonds
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- name: mdanalysis_cosine_analysis
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- name: mdanalysis_endtoend
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- name: acpype_amber2gromacs
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- name: mdanalysis_ramachandran_protein
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- name: bio3d_rmsf
  owner: chemteam
  revisions:
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- name: bio3d_rmsd
  owner: chemteam
  revisions:
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- name: bio3d_pca
  owner: chemteam
  revisions:
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- name: bio3d_pca_visualize
  owner: chemteam
  revisions:
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- name: bio3d_dccm
  owner: chemteam
  revisions:
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- name: fastpca
  owner: chemteam
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- name: biomd_extract_clusters
  owner: chemteam
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- name: biomd_rmsd_clustering
  owner: chemteam
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- name: prepare_ligands_for_docking
  owner: bgruening
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- name: autodock_vina_prepare_box
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- name: mordred
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- name: ambertools_acpype
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- name: chembl
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- name: sdf_to_tab
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  owner: chemteam
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