Molpher-lib
0.0.0b2
Molpher-lib: Systematic Chemical Space Exploration with Molecular Morphing
Molecular Morphing Introduction
Using the library
Source Code Documentation
Glossary
Molpher-lib
Docs
»
Index
Index
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A
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B
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C
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D
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E
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F
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G
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H
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I
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K
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L
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M
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N
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O
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P
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R
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S
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T
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V
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W
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X
_
__call__() (molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder method)
(molpher.algorithms.bidirectional.pathfinder.BidirectionalPathFinder method)
(molpher.swig_wrappers.core.CleanMorphsOper method)
(molpher.swig_wrappers.core.ExtendTreeOper method)
(molpher.swig_wrappers.core.FindLeavesOper method)
(molpher.swig_wrappers.core.GenerateMorphsOper method)
(molpher.swig_wrappers.core.PruneTreeOper method)
(molpher.swig_wrappers.core.SortMorphsCallback method)
(molpher.swig_wrappers.core.SortMorphsOper method)
(molpher.swig_wrappers.core.TraverseCallback method)
(molpher.swig_wrappers.core.TraverseOper method)
(molpher.swig_wrappers.core.TreeOperation method)
__dict__ (molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder attribute)
(molpher.algorithms.bidirectional.pathfinder.BidirectionalPathFinder attribute)
__init__() (molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder method)
(molpher.algorithms.bidirectional.pathfinder.BidirectionalPathFinder method)
(molpher.algorithms.classic.pathfinder.ClassicPathFinder method)
__module__ (molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder attribute)
(molpher.algorithms.bidirectional.pathfinder.BidirectionalPathFinder attribute)
(molpher.algorithms.classic.pathfinder.ClassicPathFinder attribute)
__weakref__ (molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder attribute)
(molpher.algorithms.bidirectional.pathfinder.BidirectionalPathFinder attribute)
A
accept_max (molpher.core.ExplorationData.ExplorationData attribute)
accept_min (molpher.core.ExplorationData.ExplorationData attribute)
AddAtom (class in molpher.core.morphing.operators.AddAtom)
AddBond (class in molpher.core.morphing.operators.AddBond)
ALL (molpher.swig_wrappers.core.FilterMorphsOper attribute)
antidecoys_max_iters (molpher.algorithms.antidecoys.settings.AntidecoysSettings attribute)
antidecoys_min_iters (molpher.algorithms.antidecoys.settings.AntidecoysSettings attribute)
AntidecoysFilter (class in molpher.algorithms.antidecoys.custom_opers)
AntidecoysPathFinder (class in molpher.algorithms.antidecoys.pathfinder)
AntidecoysSettings (class in molpher.algorithms.antidecoys.settings)
antifingerprint (molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder attribute)
antifp_scores (molpher.algorithms.antidecoys.custom_opers.AntiFpSortCallback attribute)
AntiFpSortCallback (class in molpher.algorithms.antidecoys.custom_opers)
antitfp (molpher.algorithms.antidecoys.custom_opers.GatherAntiFPScores attribute)
asData() (molpher.core.ExplorationTree.ExplorationTree method)
(molpher.swig_wrappers.core.ExplorationTree method)
asRDMol() (molpher.core.MolpherMol.MolpherMol method)
assertOperatorValid() (molpher.core.tests.test_api.TestAPI method)
atom_locks (molpher.swig_wrappers.core.MolpherAtom attribute)
atomic_number (molpher.core.MolpherAtom.MolpherAtom attribute)
AtomLibrary (class in molpher.core.morphing.AtomLibrary)
(class in molpher.swig_wrappers.core)
atoms (molpher.core.MolpherMol.MolpherMol attribute)
(molpher.core.morphing.AtomLibrary.AtomLibrary attribute)
B
BidirectionalPathFinder (class in molpher.algorithms.bidirectional.pathfinder)
C
Callback (class in molpher.core.operations.TraverseOper)
candidate morphs
candidates (molpher.core.ExplorationTree.ExplorationTree attribute)
candidates_mask (molpher.core.ExplorationTree.ExplorationTree attribute)
chemical operators
chemical space
chemical space path
ClassicPathFinder (class in molpher.algorithms.classic.pathfinder)
CleanMorphsOper (class in molpher.core.operations.CleanMorphsOper)
(class in molpher.swig_wrappers.core)
close_produce (molpher.core.ExplorationData.ExplorationData attribute)
closest (molpher.algorithms.operations.FindClosest attribute)
CMAKE_INSTALL_PREFIX
common_bits_max_thrs (molpher.algorithms.antidecoys.settings.AntidecoysSettings attribute)
common_bits_mean_thrs (molpher.algorithms.antidecoys.settings.AntidecoysSettings attribute)
common_bits_thrs (molpher.algorithms.antidecoys.custom_opers.AntidecoysFilter attribute)
compute_anti_fp() (in module molpher.algorithms.antidecoys.utils)
compute_antifp_scores() (in module molpher.algorithms.antidecoys.utils)
connecting_molecule (molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder attribute)
ContractBond (class in molpher.core.morphing.operators.ContractBond)
copy() (molpher.core.MolpherMol.MolpherMol method)
(molpher.swig_wrappers.core.MolpherMol method)
create() (molpher.core.ExplorationTree.ExplorationTree static method)
(molpher.swig_wrappers.core.ExplorationTree static method)
D
deleteSubtree() (molpher.swig_wrappers.core.ExplorationTree method)
descendents (molpher.core.MolpherMol.MolpherMol attribute)
dist_to_target (molpher.core.MolpherMol.MolpherMol attribute)
distance_thrs (molpher.algorithms.antidecoys.settings.AntidecoysSettings attribute)
DUPLICATES (molpher.swig_wrappers.core.FilterMorphsOper attribute)
E
environment variable
CMAKE_INSTALL_PREFIX
LD_LIBRARY_PATH
PATH
PYTHONPATH
REPOSITORY_ROOT
exploration parameters
exploration tree
ExplorationData (class in molpher.core.ExplorationData)
(class in molpher.swig_wrappers.core)
ExplorationData.UnknownParameterException
ExplorationTree (class in molpher.core.ExplorationTree)
(class in molpher.swig_wrappers.core)
extend() (molpher.swig_wrappers.core.ExplorationTree method)
ExtendTreeOper (class in molpher.core.operations.ExtendTreeOper)
(class in molpher.swig_wrappers.core)
F
far_close_threshold (molpher.core.ExplorationData.ExplorationData attribute)
far_produce (molpher.core.ExplorationData.ExplorationData attribute)
fetchLeaves() (molpher.swig_wrappers.core.ExplorationTree method)
(molpher.swig_wrappers.core.FindLeavesOper method)
fetchMol() (molpher.core.ExplorationTree.ExplorationTree method)
(molpher.swig_wrappers.core.ExplorationTree method)
fetchPathTo() (molpher.core.ExplorationTree.ExplorationTree method)
fg_bins (molpher.algorithms.antidecoys.settings.AntidecoysSettings attribute)
fg_max_points (molpher.algorithms.antidecoys.settings.AntidecoysSettings attribute)
fg_min_points (molpher.algorithms.antidecoys.settings.AntidecoysSettings attribute)
filterMorphs() (molpher.swig_wrappers.core.ExplorationTree method)
FilterMorphsOper (class in molpher.core.operations.FilterMorphsOper)
(class in molpher.swig_wrappers.core)
find_closest (molpher.algorithms.classic.pathfinder.ClassicPathFinder attribute)
find_path() (in module molpher.algorithms.functions)
FindClosest (class in molpher.algorithms.operations)
FindLeavesOper (class in molpher.core.operations.FindLeavesOper)
(class in molpher.swig_wrappers.core)
fingerprint (molpher.core.ExplorationData.ExplorationData attribute)
formal_charge (molpher.core.MolpherAtom.MolpherAtom attribute)
FP_ATOM_PAIRS (in module molpher.core.selectors)
FP_EXT_ATOM_PAIRS (in module molpher.core.selectors)
FP_EXT_MORGAN (in module molpher.core.selectors)
FP_EXT_TOPOLOGICAL (in module molpher.core.selectors)
FP_EXT_TOPOLOGICAL_LAYERED_1 (in module molpher.core.selectors)
FP_EXT_TOPOLOGICAL_LAYERED_2 (in module molpher.core.selectors)
FP_EXT_TOPOLOGICAL_TORSION (in module molpher.core.selectors)
FP_MORGAN (in module molpher.core.selectors)
FP_TOPOLOGICAL (in module molpher.core.selectors)
FP_TOPOLOGICAL_LAYERED_1 (in module molpher.core.selectors)
FP_TOPOLOGICAL_LAYERED_2 (in module molpher.core.selectors)
FP_TOPOLOGICAL_TORSION (in module molpher.core.selectors)
FP_VECTORFP (in module molpher.core.selectors)
fromMolBlock() (molpher.core.MolpherMol.MolpherMol static method)
FULL_LOCK (molpher.swig_wrappers.core.MolpherAtom attribute)
G
GatherAntiFPScores (class in molpher.algorithms.antidecoys.custom_opers)
generateMorphs() (molpher.core.ExplorationTree.ExplorationTree method)
(molpher.swig_wrappers.core.ExplorationTree method)
GenerateMorphsOper (class in molpher.core.operations.GenerateMorphsOper)
(class in molpher.swig_wrappers.core)
generation_count (molpher.core.ExplorationTree.ExplorationTree attribute)
gens_without_improvement (molpher.core.MolpherMol.MolpherMol attribute)
getAtom() (molpher.core.MolpherMol.MolpherMol method)
getAtomicNum() (molpher.swig_wrappers.core.MolpherAtom method)
getAtoms() (molpher.core.morphing.AtomLibrary.AtomLibrary method)
(molpher.swig_wrappers.core.AtomLibrary method)
getCandidateMorphs() (molpher.swig_wrappers.core.ExplorationTree method)
getCandidateMorphsMask() (molpher.swig_wrappers.core.ExplorationTree method)
getChemicalOperators() (molpher.swig_wrappers.core.ExplorationData method)
getCntCandidatesToKeep() (molpher.swig_wrappers.core.ExplorationData method)
getCntCandidatesToKeepMax() (molpher.swig_wrappers.core.ExplorationData method)
getCntMaxMorphs() (molpher.swig_wrappers.core.ExplorationData method)
getCntMorphs() (molpher.swig_wrappers.core.ExplorationData method)
getCntMorphsInDepth() (molpher.swig_wrappers.core.ExplorationData method)
getDefaultLibrary() (molpher.core.morphing.AtomLibrary.AtomLibrary static method)
(molpher.swig_wrappers.core.AtomLibrary static method)
getDescendants() (molpher.swig_wrappers.core.MolpherMol method)
getDistToTarget() (molpher.swig_wrappers.core.MolpherMol method)
getDistToTargetDepthSwitch() (molpher.swig_wrappers.core.ExplorationData method)
getFingerprint() (molpher.swig_wrappers.core.ExplorationData method)
getFormalCharge() (molpher.swig_wrappers.core.MolpherAtom method)
getGenerationCount() (molpher.swig_wrappers.core.ExplorationTree method)
getHistoricDescendants() (molpher.swig_wrappers.core.MolpherMol method)
getItersWithoutDistImprovement() (molpher.swig_wrappers.core.MolpherMol method)
getItThreshold() (molpher.swig_wrappers.core.ExplorationData method)
getLockingMask() (molpher.swig_wrappers.core.MolpherAtom method)
getMarkedAtoms() (molpher.core.morphing.operators.RemoveAtom.RemoveAtom method)
getMass() (molpher.swig_wrappers.core.MolpherAtom method)
getMaxAcceptableMolecularWeight() (molpher.swig_wrappers.core.ExplorationData method)
getMinAcceptableMolecularWeight() (molpher.swig_wrappers.core.ExplorationData method)
getMolecularWeight() (molpher.swig_wrappers.core.MolpherMol method)
getMorphs() (molpher.core.morphing.Molpher.Molpher method)
(molpher.swig_wrappers.core.Molpher method)
getName() (molpher.swig_wrappers.core.MorphingOperator method)
getOpenAtoms() (molpher.core.morphing.operators.AddAtom.AddAtom method)
getOpenBonds() (molpher.core.morphing.operators.AddBond.AddBond method)
(molpher.core.morphing.operators.RemoveBond.RemoveBond method)
getOriginal() (molpher.core.morphing.operators.AddAtom.AddAtom method)
(molpher.core.morphing.operators.AddBond.AddBond method)
(molpher.core.morphing.operators.ContractBond.ContractBond method)
(molpher.core.morphing.operators.InterlayAtom.InterlayAtom method)
(molpher.core.morphing.operators.MorphingOperator.MorphingOperator method)
(molpher.core.morphing.operators.MutateAtom.MutateAtom method)
(molpher.core.morphing.operators.RemoveAtom.RemoveAtom method)
(molpher.core.morphing.operators.RemoveBond.RemoveBond method)
(molpher.core.morphing.operators.RerouteBond.RerouteBond method)
(molpher.swig_wrappers.core.Molpher method)
(molpher.swig_wrappers.core.MorphingOperator method)
getParentSMILES() (molpher.swig_wrappers.core.MolpherMol method)
getPathToMol() (molpher.core.tests.test_api.TestAPI static method)
getRandomAtom() (molpher.core.morphing.AtomLibrary.AtomLibrary method)
(molpher.swig_wrappers.core.AtomLibrary method)
getSAScore() (molpher.swig_wrappers.core.MolpherMol method)
getSimilarityCoefficient() (molpher.swig_wrappers.core.ExplorationData method)
getSMILES() (molpher.swig_wrappers.core.MolpherMol method)
getSource() (molpher.swig_wrappers.core.ExplorationData method)
getSymbol() (molpher.swig_wrappers.core.MolpherAtom method)
getTarget() (molpher.swig_wrappers.core.ExplorationData method)
getThreadCount() (molpher.swig_wrappers.core.ExplorationTree method)
getTree() (molpher.core.operations.TreeOperation.TreeOperation method)
(molpher.swig_wrappers.core.MolpherMol method)
(molpher.swig_wrappers.core.TreeOperation method)
H
hasMol() (molpher.swig_wrappers.core.ExplorationTree method)
high-throughput screening
historic_descendents (molpher.core.MolpherMol.MolpherMol attribute)
HISTORIC_DESCENDENTS (molpher.swig_wrappers.core.FilterMorphsOper attribute)
I
InterlayAtom (class in molpher.core.morphing.operators.InterlayAtom)
is_locked (molpher.core.MolpherAtom.MolpherAtom attribute)
is_valid (molpher.core.ExplorationData.ExplorationData attribute)
isLocked() (molpher.swig_wrappers.core.MolpherAtom method)
K
KEEP_BONDS (molpher.swig_wrappers.core.MolpherAtom attribute)
KEEP_NEIGHBORS (molpher.swig_wrappers.core.MolpherAtom attribute)
KEEP_NEIGHBORS_AND_BONDS (molpher.swig_wrappers.core.MolpherAtom attribute)
L
LD_LIBRARY_PATH
leaves (molpher.core.ExplorationTree.ExplorationTree attribute)
(molpher.core.operations.FindLeavesOper.FindLeavesOper attribute)
load() (molpher.core.ExplorationData.ExplorationData static method)
(molpher.swig_wrappers.core.ExplorationData static method)
load_data_from (C++ function)
load_SAScore() (in module molpher)
lock_info (molpher.core.MolpherAtom.MolpherAtom attribute)
lockAtoms() (molpher.swig_wrappers.core.MolpherMol method)
locking_mask (molpher.core.MolpherAtom.MolpherAtom attribute)
lockingMaskToString() (molpher.swig_wrappers.core.MolpherAtom static method)
lockToString() (molpher.swig_wrappers.core.MolpherAtom static method)
M
main() (in module molpher.examples.algorithms_basics)
(in module molpher.examples.bidirectional)
(in module molpher.examples.classic)
(in module molpher.examples.exploration_basics)
mass (molpher.core.MolpherAtom.MolpherAtom attribute)
MAX_DERIVATIONS (molpher.swig_wrappers.core.FilterMorphsOper attribute)
max_iters (molpher.algorithms.settings.Settings attribute)
max_morphs_total (molpher.core.ExplorationData.ExplorationData attribute)
max_threads (molpher.algorithms.settings.Settings attribute)
maximum_common_bits_perc (molpher.algorithms.antidecoys.custom_opers.AntiFpSortCallback attribute)
min_accepted (molpher.algorithms.antidecoys.settings.AntidecoysSettings attribute)
minimum_accept (molpher.algorithms.antidecoys.custom_opers.AntidecoysFilter attribute)
minimum_common_bits_perc (molpher.algorithms.antidecoys.custom_opers.AntiFpSortCallback attribute)
mol_count (molpher.core.ExplorationTree.ExplorationTree attribute)
molecular fingerprint
molecular morphing
Molpher
(class in molpher.core.morphing.Molpher)
(class in molpher.swig_wrappers.core)
molpher (module)
molpher.algorithms (module)
molpher.algorithms.antidecoys (module)
molpher.algorithms.antidecoys.custom_opers (module)
molpher.algorithms.antidecoys.pathfinder (module)
molpher.algorithms.antidecoys.run (module)
molpher.algorithms.antidecoys.settings (module)
molpher.algorithms.antidecoys.utils (module)
molpher.algorithms.bidirectional (module)
molpher.algorithms.bidirectional.pathfinder (module)
molpher.algorithms.bidirectional.run (module)
molpher.algorithms.classic (module)
molpher.algorithms.classic.pathfinder (module)
molpher.algorithms.classic.run (module)
molpher.algorithms.functions (module)
molpher.algorithms.operations (module)
molpher.algorithms.settings (module)
molpher.core (module)
molpher.core.ExplorationData (module)
molpher.core.ExplorationTree (module)
molpher.core.MolpherAtom (module)
molpher.core.MolpherMol (module)
molpher.core.morphing (module)
,
[1]
molpher.core.morphing.AtomLibrary (module)
molpher.core.morphing.Molpher (module)
molpher.core.morphing.MorphCollector (module)
molpher.core.morphing.operators (module)
molpher.core.morphing.operators.AddAtom (module)
molpher.core.morphing.operators.AddBond (module)
molpher.core.morphing.operators.ContractBond (module)
molpher.core.morphing.operators.InterlayAtom (module)
molpher.core.morphing.operators.MorphingOperator (module)
molpher.core.morphing.operators.MutateAtom (module)
molpher.core.morphing.operators.RemoveAtom (module)
molpher.core.morphing.operators.RemoveBond (module)
molpher.core.morphing.operators.RerouteBond (module)
molpher.core.operations (module)
,
[1]
molpher.core.operations.callbacks (module)
molpher.core.operations.CleanMorphsOper (module)
molpher.core.operations.ExtendTreeOper (module)
molpher.core.operations.FilterMorphsOper (module)
molpher.core.operations.FindLeavesOper (module)
molpher.core.operations.GenerateMorphsOper (module)
molpher.core.operations.PruneTreeOper (module)
molpher.core.operations.SortMorphsOper (module)
molpher.core.operations.TraverseOper (module)
molpher.core.operations.TreeOperation (module)
molpher.core.selectors (module)
molpher.core.tests (module)
molpher.core.tests.test_api (module)
molpher.examples.algorithms_basics (module)
molpher.examples.bidirectional (module)
molpher.examples.classic (module)
molpher.examples.exploration_basics (module)
molpher.swig_wrappers (module)
MolpherAtom (class in molpher.core.MolpherAtom)
(class in molpher.swig_wrappers.core)
MolpherMol (class in molpher.core.MolpherMol)
(class in molpher.swig_wrappers.core)
morph
morph generation
morph() (molpher.core.morphing.operators.AddAtom.AddAtom method)
(molpher.core.morphing.operators.AddBond.AddBond method)
(molpher.core.morphing.operators.ContractBond.ContractBond method)
(molpher.core.morphing.operators.InterlayAtom.InterlayAtom method)
(molpher.core.morphing.operators.MutateAtom.MutateAtom method)
(molpher.core.morphing.operators.RemoveAtom.RemoveAtom method)
(molpher.core.morphing.operators.RemoveBond.RemoveBond method)
(molpher.core.morphing.operators.RerouteBond.RerouteBond method)
(molpher.swig_wrappers.core.MorphingOperator method)
MorphCollector (class in molpher.core.morphing.MorphCollector)
morphing iteration
morphing parameters
morphing_operators (molpher.core.ExplorationTree.ExplorationTree attribute)
MorphingOperator (class in molpher.core.morphing.operators.MorphingOperator)
(class in molpher.swig_wrappers.core)
morphs (molpher.core.morphing.Molpher.Molpher attribute)
MutateAtom (class in molpher.core.morphing.operators.MutateAtom)
MyFilterMorphs (class in molpher.examples.algorithms_basics)
N
name (molpher.core.morphing.operators.MorphingOperator.MorphingOperator attribute)
next() (molpher.core.morphing.Molpher.Molpher method)
NO_ADDITION (molpher.swig_wrappers.core.MolpherAtom attribute)
NO_MUTATION (molpher.swig_wrappers.core.MolpherAtom attribute)
NO_REMOVAL (molpher.swig_wrappers.core.MolpherAtom attribute)
non-producing molecule
non_producing_survive (molpher.core.ExplorationData.ExplorationData attribute)
O
OP_ADD_ATOM (in module molpher.core.selectors)
OP_ADD_BOND (in module molpher.core.selectors)
OP_BOND_CONTRACTION (in module molpher.core.selectors)
OP_BOND_REROUTE (in module molpher.core.selectors)
OP_INTERLAY_ATOM (in module molpher.core.selectors)
OP_MUTATE_ATOM (in module molpher.core.selectors)
OP_REMOVE_ATOM (in module molpher.core.selectors)
OP_REMOVE_BOND (in module molpher.core.selectors)
operators (molpher.core.ExplorationData.ExplorationData attribute)
original (molpher.core.morphing.operators.MorphingOperator.MorphingOperator attribute)
out (molpher.algorithms.antidecoys.custom_opers.GatherAntiFPScores attribute)
P
param_dict (molpher.core.ExplorationData.ExplorationData attribute)
params (molpher.core.ExplorationTree.ExplorationTree attribute)
parent_operator (molpher.core.MolpherMol.MolpherMol attribute)
parent_smiles (molpher.core.MolpherMol.MolpherMol attribute)
PATH
path (molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder attribute)
(molpher.algorithms.bidirectional.pathfinder.BidirectionalPathFinder attribute)
path_found (molpher.core.ExplorationTree.ExplorationTree attribute)
PROBABILITY (molpher.swig_wrappers.core.FilterMorphsOper attribute)
prune() (molpher.swig_wrappers.core.ExplorationTree method)
PruneTreeOper (class in molpher.core.operations.PruneTreeOper)
(class in molpher.swig_wrappers.core)
PYTHONPATH
R
RemoveAtom (class in molpher.core.morphing.operators.RemoveAtom)
RemoveBond (class in molpher.core.morphing.operators.RemoveBond)
REPOSITORY_ROOT
RerouteBond (class in molpher.core.morphing.operators.RerouteBond)
reset() (molpher.swig_wrappers.core.Molpher method)
run() (in module molpher.algorithms.antidecoys.run)
(in module molpher.algorithms.bidirectional.run)
(in module molpher.algorithms.classic.run)
runOperation() (molpher.swig_wrappers.core.ExplorationTree method)
S
SAScore
sascore (molpher.core.MolpherMol.MolpherMol attribute)
SAScore.dat
save() (molpher.swig_wrappers.core.ExplorationData method)
(molpher.swig_wrappers.core.ExplorationTree method)
SC_ALL_BIT (in module molpher.core.selectors)
SC_ASYMMETRIC (in module molpher.core.selectors)
SC_BRAUN_BLANQUET (in module molpher.core.selectors)
SC_COSINE (in module molpher.core.selectors)
SC_DICE (in module molpher.core.selectors)
SC_KULCZYNSKI (in module molpher.core.selectors)
SC_MC_CONNAUGHEY (in module molpher.core.selectors)
SC_ON_BIT (in module molpher.core.selectors)
SC_RUSSEL (in module molpher.core.selectors)
SC_SOKAL (in module molpher.core.selectors)
SC_TANIMOTO (in module molpher.core.selectors)
SC_TVERSKY_SUBSTRUCTURE (in module molpher.core.selectors)
SC_TVERSKY_SUPERSTRUCTURE (in module molpher.core.selectors)
scores (molpher.algorithms.antidecoys.custom_opers.AntidecoysFilter attribute)
selectors
setCandidateMorphsMask() (molpher.swig_wrappers.core.ExplorationTree method)
setChemicalOperators() (molpher.swig_wrappers.core.ExplorationData method)
setCntCandidatesToKeep() (molpher.swig_wrappers.core.ExplorationData method)
setCntCandidatesToKeepMax() (molpher.swig_wrappers.core.ExplorationData method)
setCntMaxMorphs() (molpher.swig_wrappers.core.ExplorationData method)
setCntMorphs() (molpher.swig_wrappers.core.ExplorationData method)
setCntMorphsInDepth() (molpher.swig_wrappers.core.ExplorationData method)
setDefaultLibrary() (molpher.swig_wrappers.core.AtomLibrary static method)
setDistToTarget() (molpher.swig_wrappers.core.MolpherMol method)
setDistToTargetDepthSwitch() (molpher.swig_wrappers.core.ExplorationData method)
setFingerprint() (molpher.swig_wrappers.core.ExplorationData method)
setFormalCharge() (molpher.swig_wrappers.core.MolpherAtom method)
setItersWithoutDistImprovement() (molpher.swig_wrappers.core.MolpherMol method)
setItThreshold() (molpher.swig_wrappers.core.ExplorationData method)
setLockingMask() (molpher.swig_wrappers.core.MolpherAtom method)
setMaxAcceptableMolecularWeight() (molpher.swig_wrappers.core.ExplorationData method)
setMinAcceptableMolecularWeight() (molpher.swig_wrappers.core.ExplorationData method)
setOriginal() (molpher.core.morphing.operators.MorphingOperator.MorphingOperator method)
(molpher.swig_wrappers.core.MorphingOperator method)
setSAScore() (molpher.swig_wrappers.core.MolpherMol method)
setSimilarityCoefficient() (molpher.swig_wrappers.core.ExplorationData method)
setSource() (molpher.swig_wrappers.core.ExplorationData method)
setTarget() (molpher.swig_wrappers.core.ExplorationData method)
setThreadCount() (molpher.swig_wrappers.core.ExplorationTree method)
Settings (class in molpher.algorithms.settings)
settings (molpher.algorithms.antidecoys.custom_opers.GatherAntiFPScores attribute)
(molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder attribute)
setTree() (molpher.swig_wrappers.core.TreeOperation method)
setUp() (molpher.core.tests.test_api.TestAPI method)
similarity (molpher.core.ExplorationData.ExplorationData attribute)
similarity measure
smiles (molpher.core.MolpherMol.MolpherMol attribute)
sortMorphs() (molpher.swig_wrappers.core.ExplorationTree method)
SortMorphsCallback (class in molpher.swig_wrappers.core)
SortMorphsOper (class in molpher.core.operations.SortMorphsOper)
(class in molpher.swig_wrappers.core)
SortMorphsOper.SortCallback (class in molpher.core.operations.SortMorphsOper)
source (molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder attribute)
(molpher.algorithms.settings.Settings attribute)
(molpher.core.ExplorationData.ExplorationData attribute)
source molecule
source_target (molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder attribute)
(molpher.algorithms.bidirectional.pathfinder.BidirectionalPathFinder attribute)
source_target_min (molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder attribute)
(molpher.algorithms.bidirectional.pathfinder.BidirectionalPathFinder attribute)
storage_dir (molpher.algorithms.settings.Settings attribute)
symbol (molpher.core.MolpherAtom.MolpherAtom attribute)
SYNTHESIS (molpher.swig_wrappers.core.FilterMorphsOper attribute)
T
target (molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder attribute)
(molpher.algorithms.settings.Settings attribute)
(molpher.core.ExplorationData.ExplorationData attribute)
target molecule
,
[1]
target_source (molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder attribute)
(molpher.algorithms.bidirectional.pathfinder.BidirectionalPathFinder attribute)
target_source_min (molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder attribute)
(molpher.algorithms.bidirectional.pathfinder.BidirectionalPathFinder attribute)
tearDown() (molpher.core.tests.test_api.TestAPI method)
testAddAtomOperator() (molpher.core.tests.test_api.TestAPI method)
testAddBondOperator() (molpher.core.tests.test_api.TestAPI method)
TestAPI (class in molpher.core.tests.test_api)
testAtomLibrary() (molpher.core.tests.test_api.TestAPI method)
testContractBondOperator() (molpher.core.tests.test_api.TestAPI method)
testExplorationData() (molpher.core.tests.test_api.TestAPI method)
testInterlayAtomOperator() (molpher.core.tests.test_api.TestAPI method)
testMolpher() (molpher.core.tests.test_api.TestAPI method)
testMolpherAtom() (molpher.core.tests.test_api.TestAPI method)
testMolpherMol() (molpher.core.tests.test_api.TestAPI method)
testMorphingOperator() (molpher.core.tests.test_api.TestAPI method)
testMutateAtomOperator() (molpher.core.tests.test_api.TestAPI method)
testRemoveBondOperator() (molpher.core.tests.test_api.TestAPI method)
testRerouteBondOperator() (molpher.core.tests.test_api.TestAPI method)
testTree() (molpher.core.tests.test_api.TestAPI method)
thread_count (molpher.core.ExplorationTree.ExplorationTree attribute)
timeit() (in module molpher.algorithms.functions)
traverse() (molpher.core.ExplorationTree.ExplorationTree method)
(molpher.swig_wrappers.core.ExplorationTree method)
TraverseCallback (class in molpher.swig_wrappers.core)
TraverseOper (class in molpher.core.operations.TraverseOper)
(class in molpher.swig_wrappers.core)
tree (molpher.core.MolpherMol.MolpherMol attribute)
(molpher.core.operations.TreeOperation.TreeOperation attribute)
tree operation
tree snapshot
tree_params (molpher.algorithms.settings.Settings attribute)
TreeOperation (class in molpher.core.operations.TreeOperation)
(class in molpher.swig_wrappers.core)
U
UNLOCKED (molpher.swig_wrappers.core.MolpherAtom attribute)
update() (molpher.swig_wrappers.core.ExplorationTree method)
update_target() (in module molpher.algorithms.antidecoys.utils)
V
verbose (molpher.algorithms.antidecoys.pathfinder.AntidecoysPathFinder attribute)
(molpher.algorithms.bidirectional.pathfinder.BidirectionalPathFinder attribute)
(molpher.algorithms.settings.Settings attribute)
virtual screening
W
WEIGHT (molpher.swig_wrappers.core.FilterMorphsOper attribute)
weight_max (molpher.core.ExplorationData.ExplorationData attribute)
weight_min (molpher.core.ExplorationData.ExplorationData attribute)
wrappers (in module molpher)
X
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