is a Python-enhanced molecular graphics tool. It excels at 3D visualization of proteins, small molecules, density, surfaces, and trajectories. It also includes molecular editing, ray tracing, and movies. Open Source version.
| cleanup.py (pymol-open-source-2.2.0) | : | cleanup.py (pymol-open-source-2.3.0) |
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| | |
| skipping to change at line 52 | | skipping to change at line 52 |
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| for a in self.cmd.get_names("public_objects"): | | for a in self.cmd.get_names("public_objects"): |
| ligand.append([1, a, 'cmd.get_wizard().set_ligand("'+a+'")']) | | ligand.append([1, a, 'cmd.get_wizard().set_ligand("'+a+'")']) |
| if a!=self.ligand: | | if a!=self.ligand: |
| target.append([1, a, 'cmd.get_wizard().set_target("'+a+'")']) | | target.append([1, a, 'cmd.get_wizard().set_target("'+a+'")']) |
| self.menu['ligand'] = ligand | | self.menu['ligand'] = ligand |
| self.menu['target'] = target | | self.menu['target'] = target |
| | |
| def __init__(self,_self=cmd): | | def __init__(self,_self=cmd): |
| Wizard.__init__(self,_self) | | Wizard.__init__(self,_self) |
| | |
|
| | if auto_configure() < 1: |
| | raise pymol.CmdException('cannot find "szybki" executable, please ' |
| | 'set OE_DIR environment variable') |
| | |
| self.ligand = "" | | self.ligand = "" |
| for a in self.cmd.get_names("public_objects",1): | | for a in self.cmd.get_names("public_objects",1): |
| if self.cmd.count_atoms(a) < 1000: | | if self.cmd.count_atoms(a) < 1000: |
| self.ligand = a | | self.ligand = a |
| break | | break |
| self.target = "(none)" | | self.target = "(none)" |
| self.message = [] | | self.message = [] |
| self.menu = {} | | self.menu = {} |
| self.update_menus() | | self.update_menus() |
| self.cmd.edit_mode() | | self.cmd.edit_mode() |
| | | |
| End of changes. 1 change blocks. |
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| 0 lines changed or deleted | | 4 lines changed or added |
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"Fossies" - the Fresh Open Source Software Archive 