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Functions56 in github.com/clinfo/SBMolGen

⨍ Functions 56◇ Types & classes 5
↓ 4 callersMethodUpdate
(self, result)
sbmolgen.py:99
↓ 3 callersMethodaEstateMol
(self, mol)
utils/filter.py:237
↓ 2 callersMethodClone
(self)
sbmolgen.py:43
↓ 2 callersMethodTypeAtoms
assigns each atom in a molecule to an EState type **Returns:** list of tuples (atoms can possibly match multiple patterns) with atom types
utils/filter.py:215
↓ 2 callersFunctionmake_input_smile
(generate_smile)
utils/add_node_type_zinc.py:177
↓ 2 callersFunctionpredict_smile
(all_posible,val)
utils/add_node_type_zinc.py:160
↓ 2 callersFunctionreadFragmentScores
(name='fpscores')
utils/sascorer.py:31
↓ 1 callersMethodAddnode
(self, m, s)
sbmolgen.py:87
↓ 1 callersMethodDet_FailMol
(self, mol)
utils/filter.py:377
↓ 1 callersMethodDet_InvalidAtoms
(self, mol)
utils/filter.py:331
↓ 1 callersMethodDet_InvalidBonds
(self, mol)
utils/filter.py:294
↓ 1 callersMethodDet_UnknownAtoms
(self, mol)
utils/filter.py:265
↓ 1 callersMethodEvaluate
(self, mol)
utils/filter.py:208
↓ 1 callersMethodGetatom
(self)
sbmolgen.py:52
↓ 1 callersFunctionMCTS
initialization of the chemical trees and grammar trees
sbmolgen.py:105
↓ 1 callersMethodNeutraliseCharges
(self, mol, reactions=None)
utils/filter.py:74
↓ 1 callersMethodSelectPosition
(self,m)
sbmolgen.py:49
↓ 1 callersMethodSelectnode
(self)
sbmolgen.py:69
↓ 1 callersFunctionUCTchemical
()
sbmolgen.py:269
↓ 1 callersMethodatEstateMol
(self, mol)
utils/filter.py:251
↓ 1 callersFunctioncalculateScore
(m)
utils/sascorer.py:49
↓ 1 callersFunctioncheck_node_type
(new_compound, score_type, generated_dict, sa_threshold = 10, rule = 0, radical = False, docking_num = 10, tar
utils/add_node_type_zinc.py:192
↓ 1 callersFunctionchem_kn_simulation
(model,state,val,added_nodes)
utils/add_node_type_zinc.py:109
↓ 1 callersFunctionexpanded_node
(model,state,val,loop_num)
utils/add_node_type_zinc.py:44
↓ 1 callersMethodfilter
input list of str smiles return list of int 1: OK, 0: NG
utils/filter.py:18
↓ 1 callersFunctionloaded_model
(filename)
utils/load_model.py:52
↓ 1 callersFunctionnode_to_add
(all_nodes,val)
utils/add_node_type_zinc.py:98
↓ 1 callersFunctionnumBridgeheadsAndSpiro
(mol,ri=None)
utils/sascorer.py:44
↓ 1 callersFunctionprepare_data
(smiles,all_smile)
train_RNN/train_RNN.py:169
↓ 1 callersFunctionprocessMols
(mols)
utils/sascorer.py:106
↓ 1 callersFunctionrdock_score
(compound, score_type, target_dir, docking_num = 10)
utils/rdock_test_MP.py:15
↓ 1 callersFunctionsave_model
(model)
train_RNN/train_RNN.py:214
↓ 1 callersFunctionsave_model_ES
(model)
train_RNN/train_RNN.py:225
↓ 1 callersFunctionzinc_data_with_bracket_original
(file_dir)
utils/make_smile.py:150
↓ 1 callersFunctionzinc_data_with_bracket_original
(filepath)
train_RNN/make_smile.py:152
↓ 1 callersFunctionzinc_processed_with_bracket
(sen_space)
utils/make_smile.py:58
↓ 1 callersFunctionzinc_processed_with_bracket
(sen_space)
train_RNN/make_smile.py:59
FunctionAtomicNumElec
(Element)
utils/AtomInfo.py:21
FunctionAtomicWeight
(Element)
utils/AtomInfo.py:4
FunctionRead_sdf
(infilename)
utils/SDF2xyzV2.py:6
Method__init__
(self)
sbmolgen.py:32
Method__init__
(self, position = None, parent = None, state = None)
sbmolgen.py:57
Method__init__
(self)
utils/filter.py:14
Method__init__
(self)
utils/filter.py:50
Method__init__
(self)
utils/filter.py:181
Functiondocking_calculation
(cmd)
utils/rdock_test_MP.py:10
Functiongenerate_smile
(model,val)
train_RNN/train_RNN.py:188
Functionload_data
()
train_RNN/train_RNN.py:35
Functionloaded_activity_model
()
utils/load_model.py:73
Functionorganic_data
()
train_RNN/train_RNN.py:102
Functionprepare_data
(smiles,all_smile)
utils/load_model.py:33
Methodsimulation
(self,state)
sbmolgen.py:92
Functionzinc_data_with_bracket
()
utils/make_smile.py:14
Functionzinc_data_with_bracket
()
train_RNN/make_smile.py:15
Functionzinc_logp
(smile)
utils/make_smile.py:130
Functionzinc_logp
(smile)
train_RNN/make_smile.py:132