stage.7. id .extsubmission.evaluation

Runs evaluate.py on external docked results.

Key files in output

• RMSD.txt

• Evaluation of docking

• evaluate.exitcode

  • Contains exit code returned from invocation of evaluate.py by celpprunner.py

• /score/*_complex.pdb

  • Docked complex pdb file

Partial example of output:

.
|-- 1fcz
|   |-- center.txt
|   |-- chimeraLigPrep.out
|   |-- chimeraPrep.py
|   |-- chimeraProtPrep.out
|   |-- hiResHolo-1fcz_1fcy
|   |   |-- hiResHolo-1fcz_1fcy_docked.mol
|   |   |-- hiResHolo-1fcz_1fcy_docked.pdb
|   |   |-- hiResHolo-1fcz_1fcy_postdocking_ligand1.mol
|   |   |-- hiResHolo-1fcz_1fcy_postdocking_ligand1.pdb
|   |   |-- hiResHolo-1fcz_1fcy_postdocking_ligand1.pdbqt
|   |   |-- hiResHolo-1fcz_1fcy_postdocking_ligand2.mol
|   |   |-- hiResHolo-1fcz_1fcy_postdocking_ligand2.pdb
|   |   |-- hiResHolo-1fcz_1fcy_postdocking_ligand2.pdbqt
|   |   |-- hiResHolo-1fcz_1fcy_postdocking_ligand3.mol
|   |   |-- hiResHolo-1fcz_1fcy_postdocking_ligand3.pdb
|   |   |-- hiResHolo-1fcz_1fcy_postdocking_ligand3.pdbqt
|   |   |-- hiResHolo-1fcz_1fcy_prepared.mol2
|   |-- score
|   |   |-- crystal_ligand1.pdb
|   |   |-- crystal_ligand2.pdb
|   |   |-- crystal.pdb
|   |   |-- crystal_receptor1.pdb
|   |   |-- hiResHolo-1fcz_1fcy_docked-0.5-convertCanPdbToMae
|   |   |-- hiResHolo-1fcz_1fcy_docked-0-convertXtalPdbToMae
|   |   |-- hiResHolo-1fcz_1fcy_docked-1-alignMatrixGenOut
|   |   |-- hiResHolo-1fcz_1fcy_docked-2-receptorAlignOut
|   |   |-- hiResHolo-1fcz_1fcy_docked-3-ligandAlignOut
|   |   |-- hiResHolo-1fcz_1fcy_docked-4-structConvertOut
|   |   |-- hiResHolo-1fcz_1fcy_docked_complex.pdb
|   |   |-- hiResHolo-1fcz_1fcy_docked.mol
|   |   |-- hiResHolo-1fcz_1fcy_docked.pdb
|   |   |-- hiTanimoto-1fcz_1fcz_docked-0.5-convertCanPdbToMae
|   |   |-- hiTanimoto-1fcz_1fcz_docked-0-convertXtalPdbToMae
|   |   |-- hiTanimoto-1fcz_1fcz_docked-1-alignMatrixGenOut
|   |   |-- hiTanimoto-1fcz_1fcz_docked-2-receptorAlignOut
|   |   |-- hiTanimoto-1fcz_1fcz_docked-3-ligandAlignOut
|   |   |-- hiTanimoto-1fcz_1fcz_docked-4-structConvertOut
|   |   |-- hiTanimoto-1fcz_1fcz_docked_complex.pdb
|   |   |-- hiTanimoto-1fcz_1fcz_docked.mol
|   |   |-- hiTanimoto-1fcz_1fcz_docked.pdb
|   |   |-- LMCSS-1fcz_1fcz_docked-0.5-convertCanPdbToMae
|   |   |-- LMCSS-1fcz_1fcz_docked-0-convertXtalPdbToMae
|   |   |-- LMCSS-1fcz_1fcz_docked-1-alignMatrixGenOut
|   |   |-- LMCSS-1fcz_1fcz_docked-2-receptorAlignOut
|   |   |-- LMCSS-1fcz_1fcz_docked-3-ligandAlignOut
|   |   |-- LMCSS-1fcz_1fcz_docked-4-structConvertOut
|   |   |-- LMCSS-1fcz_1fcz_docked_complex.pdb
|   |   |-- LMCSS-1fcz_1fcz_docked.mol
|   |   |-- LMCSS-1fcz_1fcz_docked.pdb
.
.
.
|-- complete
|-- evaluate.py.stderr
|-- evaluate.py.stdout'
|-- evaluate.exitcode
|-- final.log
|-- RMSD.pickle
|-- RMSD.txt
`-- start