schrodinger.application.desmond.replica_sid_generator module¶
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schrodinger.application.desmond.replica_sid_generator.
get_cov_lig_info
(cms_st)¶ Find ligand residue ID for covalent ligand job. The inputs should always be a complex system/complex leg. :param cms_st: Desmond system structure :type cms_st:
cms.Cms
Return type: tuple( str
,str
,str
) or tuple(None, None, None)Returns: (chain, resname, insertion_code) information of the covalent ligand
-
class
schrodinger.application.desmond.replica_sid_generator.
AlchemAsl
(ref_asl, mut_asl, ref_solv_asl=None, mut_solv_asl=None)¶ Bases:
object
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__init__
(ref_asl, mut_asl, ref_solv_asl=None, mut_solv_asl=None)¶ Initialize self. See help(type(self)) for accurate signature.
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ref_asl
¶
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mut_asl
¶
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ref_solv_asl
¶
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mut_solv_asl
¶
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__class__
¶ alias of
builtins.type
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'schrodinger.application.desmond.replica_sid_generator', '__init__': <function AlchemAsl.__init__>, 'ref_asl': <property object>, 'mut_asl': <property object>, 'ref_solv_asl': <property object>, 'mut_solv_asl': <property object>, '__dict__': <attribute '__dict__' of 'AlchemAsl' objects>, '__weakref__': <attribute '__weakref__' of 'AlchemAsl' objects>, '__doc__': None})¶
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__dir__
() → list¶ default dir() implementation
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__eq__
¶ Return self==value.
-
__format__
()¶ default object formatter
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__ge__
¶ Return self>=value.
-
__getattribute__
¶ Return getattr(self, name).
-
__gt__
¶ Return self>value.
-
__hash__
¶ Return hash(self).
-
__init_subclass__
()¶ This method is called when a class is subclassed.
The default implementation does nothing. It may be overridden to extend subclasses.
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__le__
¶ Return self<=value.
-
__lt__
¶ Return self<value.
-
__module__
= 'schrodinger.application.desmond.replica_sid_generator'¶
-
__ne__
¶ Return self!=value.
-
__new__
()¶ Create and return a new object. See help(type) for accurate signature.
-
__reduce__
()¶ helper for pickle
-
__reduce_ex__
()¶ helper for pickle
-
__repr__
¶ Return repr(self).
-
__setattr__
¶ Implement setattr(self, name, value).
-
__sizeof__
() → int¶ size of object in memory, in bytes
-
__str__
¶ Return str(self).
-
__subclasshook__
()¶ Abstract classes can override this to customize issubclass().
This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).
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__weakref__
¶ list of weak references to the object (if defined)
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schrodinger.application.desmond.replica_sid_generator.
setup_alchem_properties
(cms_st, alchem_asl_obj, perturbation_type, leg_type)¶ This method sets up all alchemical selections for different types of FEPs and respected perturbation legs.
Parameters: - alchem_asl_obj (
AlchemAsl
) – AlchemAsl object - perturbation_type (
str
) – FEP_TYPE as defined in constants.FEP_TYPES - leg_type (
str
) – either a ‘solvent’ or ‘complex’
Return type: (
SmallMoleculeReport
,SmallMoleculeReport
), (str
,str
)Returns: two tuples of pairs: SmallMoleculeReport and full protein ASL strings
- alchem_asl_obj (
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schrodinger.application.desmond.replica_sid_generator.
parse_prm_tag
(tag)¶ Given a prm tag, parse and return chain and residue ids.
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class
schrodinger.application.desmond.replica_sid_generator.
FEPReport
(basename, energy_output, task_type='lambda_hopping', n_win=12, perturbation_type=None)¶ Bases:
object
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__init__
(basename, energy_output, task_type='lambda_hopping', n_win=12, perturbation_type=None)¶ Initialize self. See help(type(self)) for accurate signature.
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setup_alchem_properties
()¶
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get_ark_results
()¶ Function organizes and returns ARK abject
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export
(filename=None)¶ Writes a file with SID results in them, so they can be read into SID gui
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ark_str
(str_in)¶ Sanitize ARK string, by removing the doubleqoutes
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launch_SID
(traj_fn, st2_fn, eaf_fn)¶ This method launches analyze_simulation.py, a backend for SID analysis
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get_analysis
(fep_lambda)¶ This method generates an analysis input file, submits the analysis, and returns an ARK object with results.
:rtype
ARK object
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__class__
¶ alias of
builtins.type
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'schrodinger.application.desmond.replica_sid_generator', '__init__': <function FEPReport.__init__>, 'setup_alchem_properties': <function FEPReport.setup_alchem_properties>, '_determine_fep_leg': <function FEPReport._determine_fep_leg>, '_get_alchemical_asls': <function FEPReport._get_alchemical_asls>, 'get_ark_results': <function FEPReport.get_ark_results>, 'export': <function FEPReport.export>, 'ark_str': <function FEPReport.ark_str>, 'launch_SID': <function FEPReport.launch_SID>, 'get_analysis': <function FEPReport.get_analysis>, '__dict__': <attribute '__dict__' of 'FEPReport' objects>, '__weakref__': <attribute '__weakref__' of 'FEPReport' objects>, '__doc__': None})¶
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__dir__
() → list¶ default dir() implementation
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__eq__
¶ Return self==value.
-
__format__
()¶ default object formatter
-
__ge__
¶ Return self>=value.
-
__getattribute__
¶ Return getattr(self, name).
-
__gt__
¶ Return self>value.
-
__hash__
¶ Return hash(self).
-
__init_subclass__
()¶ This method is called when a class is subclassed.
The default implementation does nothing. It may be overridden to extend subclasses.
-
__le__
¶ Return self<=value.
-
__lt__
¶ Return self<value.
-
__module__
= 'schrodinger.application.desmond.replica_sid_generator'¶
-
__ne__
¶ Return self!=value.
-
__new__
()¶ Create and return a new object. See help(type) for accurate signature.
-
__reduce__
()¶ helper for pickle
-
__reduce_ex__
()¶ helper for pickle
-
__repr__
¶ Return repr(self).
-
__setattr__
¶ Implement setattr(self, name, value).
-
__sizeof__
() → int¶ size of object in memory, in bytes
-
__str__
¶ Return str(self).
-
__subclasshook__
()¶ Abstract classes can override this to customize issubclass().
This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).
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__weakref__
¶ list of weak references to the object (if defined)
-
-
class
schrodinger.application.desmond.replica_sid_generator.
FEPSimulationReport
(basename, task_type, perturbation_type, cfg=None)¶ Bases:
object
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__init__
(basename, task_type, perturbation_type, cfg=None)¶ Initialize self. See help(type(self)) for accurate signature.
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export
()¶
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process_salt_and_ions
()¶
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get_cms
()¶
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get_cpu_gpu_info
()¶
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get_sim_time_ns
()¶
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get_job_type
()¶
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get_ensemble
()¶
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get_temperature
()¶
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read_cms
(basename)¶
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get_nwaters
()¶
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get_entry_title
()¶
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get_ff
()¶
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read_cfg
(basename)¶
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__class__
¶ alias of
builtins.type
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'schrodinger.application.desmond.replica_sid_generator', '__init__': <function FEPSimulationReport.__init__>, 'export': <function FEPSimulationReport.export>, 'process_salt_and_ions': <function FEPSimulationReport.process_salt_and_ions>, 'get_cms': <function FEPSimulationReport.get_cms>, 'get_cpu_gpu_info': <function FEPSimulationReport.get_cpu_gpu_info>, 'get_sim_time_ns': <function FEPSimulationReport.get_sim_time_ns>, 'get_job_type': <function FEPSimulationReport.get_job_type>, 'get_ensemble': <function FEPSimulationReport.get_ensemble>, 'get_temperature': <function FEPSimulationReport.get_temperature>, 'read_cms': <function FEPSimulationReport.read_cms>, 'get_nwaters': <function FEPSimulationReport.get_nwaters>, 'get_entry_title': <function FEPSimulationReport.get_entry_title>, 'get_ff': <function FEPSimulationReport.get_ff>, 'read_cfg': <function FEPSimulationReport.read_cfg>, '__dict__': <attribute '__dict__' of 'FEPSimulationReport' objects>, '__weakref__': <attribute '__weakref__' of 'FEPSimulationReport' objects>, '__doc__': None})¶
-
__dir__
() → list¶ default dir() implementation
-
__eq__
¶ Return self==value.
-
__format__
()¶ default object formatter
-
__ge__
¶ Return self>=value.
-
__getattribute__
¶ Return getattr(self, name).
-
__gt__
¶ Return self>value.
-
__hash__
¶ Return hash(self).
-
__init_subclass__
()¶ This method is called when a class is subclassed.
The default implementation does nothing. It may be overridden to extend subclasses.
-
__le__
¶ Return self<=value.
-
__lt__
¶ Return self<value.
-
__module__
= 'schrodinger.application.desmond.replica_sid_generator'¶
-
__ne__
¶ Return self!=value.
-
__new__
()¶ Create and return a new object. See help(type) for accurate signature.
-
__reduce__
()¶ helper for pickle
-
__reduce_ex__
()¶ helper for pickle
-
__repr__
¶ Return repr(self).
-
__setattr__
¶ Implement setattr(self, name, value).
-
__sizeof__
() → int¶ size of object in memory, in bytes
-
__str__
¶ Return str(self).
-
__subclasshook__
()¶ Abstract classes can override this to customize issubclass().
This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).
-
__weakref__
¶ list of weak references to the object (if defined)
-
-
class
schrodinger.application.desmond.replica_sid_generator.
ProteinReport
(cms_st, prot_asl, mutation_tag=None)¶ Bases:
object
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__init__
(cms_st, prot_asl, mutation_tag=None)¶ Initialize self. See help(type(self)) for accurate signature.
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export
()¶
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get_hot_atoms
()¶ Returns atoms in the hot region
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get_residues
()¶
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get_number_atoms
()¶
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get_protein
(asl)¶
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__class__
¶ alias of
builtins.type
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'schrodinger.application.desmond.replica_sid_generator', '__init__': <function ProteinReport.__init__>, 'export': <function ProteinReport.export>, 'get_hot_atoms': <function ProteinReport.get_hot_atoms>, 'get_residues': <function ProteinReport.get_residues>, 'get_number_atoms': <function ProteinReport.get_number_atoms>, 'get_protein': <function ProteinReport.get_protein>, '__dict__': <attribute '__dict__' of 'ProteinReport' objects>, '__weakref__': <attribute '__weakref__' of 'ProteinReport' objects>, '__doc__': None})¶
-
__dir__
() → list¶ default dir() implementation
-
__eq__
¶ Return self==value.
-
__format__
()¶ default object formatter
-
__ge__
¶ Return self>=value.
-
__getattribute__
¶ Return getattr(self, name).
-
__gt__
¶ Return self>value.
-
__hash__
¶ Return hash(self).
-
__init_subclass__
()¶ This method is called when a class is subclassed.
The default implementation does nothing. It may be overridden to extend subclasses.
-
__le__
¶ Return self<=value.
-
__lt__
¶ Return self<value.
-
__module__
= 'schrodinger.application.desmond.replica_sid_generator'¶
-
__ne__
¶ Return self!=value.
-
__new__
()¶ Create and return a new object. See help(type) for accurate signature.
-
__reduce__
()¶ helper for pickle
-
__reduce_ex__
()¶ helper for pickle
-
__repr__
¶ Return repr(self).
-
__setattr__
¶ Implement setattr(self, name, value).
-
__sizeof__
() → int¶ size of object in memory, in bytes
-
__str__
¶ Return str(self).
-
__subclasshook__
()¶ Abstract classes can override this to customize issubclass().
This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).
-
__weakref__
¶ list of weak references to the object (if defined)
-
-
class
schrodinger.application.desmond.replica_sid_generator.
SmallMoleculeReport
(st, perturbation_type, leg_type, ligand_number=0, asl=None, alchem_solvent_st=None, alchem_solvent_asl=None, metal_asl=None)¶ Bases:
object
-
__init__
(st, perturbation_type, leg_type, ligand_number=0, asl=None, alchem_solvent_st=None, alchem_solvent_asl=None, metal_asl=None)¶ Parameters: - perturbation_type (str) – one of several perturbation types
- leg_type (str) – solvent, complex or vacuum
- asl (str) – Asl for the ligand
- alchem_solvent_asl (str) – Asl for alchemical solvent, can be either water or ions
- alchem_solvent_st (Structure) – Ct of alchemical solvent, can be either water or ions
- metal_asl (str) – Asl for the metals and ions
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export
()¶
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get_alchem_solv
()¶ Return a alchemical solvent types and number of atoms of such type
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get_hot_atoms
()¶ Returns number of atoms in the hot region. Depending where the rest region is set up, different property names are used.
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getLigandFragments
()¶ Fragments the ligand in several fragments using the murcko rules. returns the list of mappings
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get_resname
()¶
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get_mol_formula
()¶
-
__class__
¶ alias of
builtins.type
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'schrodinger.application.desmond.replica_sid_generator', '__init__': <function SmallMoleculeReport.__init__>, 'export': <function SmallMoleculeReport.export>, 'get_alchem_solv': <function SmallMoleculeReport.get_alchem_solv>, 'get_hot_atoms': <function SmallMoleculeReport.get_hot_atoms>, 'getLigandFragments': <function SmallMoleculeReport.getLigandFragments>, 'get_resname': <function SmallMoleculeReport.get_resname>, 'get_mol_formula': <function SmallMoleculeReport.get_mol_formula>, 'get_natoms': <function SmallMoleculeReport.get_natoms>, 'get_smiles': <function SmallMoleculeReport.get_smiles>, '__dict__': <attribute '__dict__' of 'SmallMoleculeReport' objects>, '__weakref__': <attribute '__weakref__' of 'SmallMoleculeReport' objects>, '__doc__': None})¶
-
__dir__
() → list¶ default dir() implementation
-
__eq__
¶ Return self==value.
-
__format__
()¶ default object formatter
-
__ge__
¶ Return self>=value.
-
__getattribute__
¶ Return getattr(self, name).
-
__gt__
¶ Return self>value.
-
__hash__
¶ Return hash(self).
-
__init_subclass__
()¶ This method is called when a class is subclassed.
The default implementation does nothing. It may be overridden to extend subclasses.
-
__le__
¶ Return self<=value.
-
__lt__
¶ Return self<value.
-
__module__
= 'schrodinger.application.desmond.replica_sid_generator'¶
-
__ne__
¶ Return self!=value.
-
__new__
()¶ Create and return a new object. See help(type) for accurate signature.
-
__reduce__
()¶ helper for pickle
-
__reduce_ex__
()¶ helper for pickle
-
__repr__
¶ Return repr(self).
-
__setattr__
¶ Implement setattr(self, name, value).
-
__sizeof__
() → int¶ size of object in memory, in bytes
-
__str__
¶ Return str(self).
-
__subclasshook__
()¶ Abstract classes can override this to customize issubclass().
This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).
-
__weakref__
¶ list of weak references to the object (if defined)
-
get_natoms
()¶
-
get_smiles
()¶
-