Created
April 5, 2019 18:58
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| class Docking: | |
| """ | |
| Implementacje: | |
| * oddt.docking.autodock_vina | |
| * custom engine } | |
| * oddt.docking.rdock } nowe klasy | |
| """ | |
| def set_protein(self, protein): pass | |
| def set_writer(self, writer): # writer of type MolWriter | |
| pass | |
| def score(self, ligands): pass | |
| def dock(self, ligands): pass | |
| def clean(self): pass | |
| def predict_ligand(self, ligand): pass | |
| def predict_ligands(self, ligands): pass | |
| def write(self, mol, directory, flexible=True, name_id=None): pass | |
| class MolWriter: | |
| """ | |
| Implementacje: | |
| * rdkit.Chem.rdmolfiles.PDBWriter | |
| * rdkit.Chem.rdmolfiles.SDWriter | |
| * rdkit.Chem.rdmolfiles.SmilesWriter | |
| * nowa klasa oddt.Docking.PDBQTWriter | |
| """ | |
| def write(self, mol, id): pass |
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