Index

_

__call__() (moleculekit.smallmol.tools.molvstautomer.TautomerEnumerator method) (moleculekit.smallmol.tools.tautomers.TautomerCanonicalizer method)

__getitem__() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method)

A

abs2rel() (htmd.metricdata.MetricData method) (in module htmd.metricdatagenerator) abs2sim() (htmd.metricdata.MetricData method) Acemd (class in htmd.mdengine.acemd.acemd) AdaptiveBandit (class in htmd.adaptive.adaptivebandit) AdaptiveBase (class in htmd.adaptive.adaptive) AdaptiveGoal (class in htmd.adaptive.adaptivegoal) AdaptiveGoalEG (class in htmd.adaptive.adaptivegoaleg) AdaptiveMD (class in htmd.adaptive.adaptiverun) add() (moleculekit.molecule.Representations method) add_fields() (playmolecule.jsonlogger.JsonFormatter method) addConstraint() (htmd.protocols.production_v6.Production method) addHs() (moleculekit.smallmol.smallmol.SmallMol method) addPoint() (htmd.pathplanning.Tree method) aggregateTime (htmd.metricdata.MetricData property) align() (moleculekit.molecule.Molecule method) (moleculekit.smallmol.smallmol.SmallMol method) alignBySequence() (moleculekit.molecule.Molecule method) altloc (moleculekit.molecule.Molecule attribute) angles (moleculekit.molecule.Molecule attribute) app_arg_parser() (in module playmolecule.devutils) app_wrapper() (in module playmolecule.devutils) append() (htmd.metricdata.MetricData method) (moleculekit.molecule.Molecule method) (moleculekit.molecule.Representations method) (moleculekit.pdbx.reader.PdbxContainers.ContainerBase method) (moleculekit.pdbx.reader.PdbxContainers.DataCategory method)

appendAttribute() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) appendAttributeExtendRows() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) appendFrames() (moleculekit.molecule.Molecule method) appendSmallLib() (moleculekit.smallmol.smallmollib.SmallMolLib method) appendSmallMol() (moleculekit.smallmol.smallmollib.SmallMolLib method) areLigandsDocked() (in module moleculekit.tools.moleculechecks) areLigandsOptimized() (in module moleculekit.tools.moleculechecks) assertSameAsReferenceDir() (in module htmd.util) (in module moleculekit.util) atominfo (moleculekit.readers.Topology property) AtomNotFoundException AtomRestraint (class in htmd.mdengine.acemd.acemd) atoms (moleculekit.smallmol.tools.tautomers.Fragment attribute) atomselect() (moleculekit.molecule.Molecule method) atomtype (moleculekit.molecule.Molecule attribute) atomtypingValidityChecks() (in module moleculekit.tools.atomtyper) attributePart() (moleculekit.pdbx.reader.PdbxContainers.CifName static method) autoSegment() (in module moleculekit.tools.autosegment) autoSegment2() (in module moleculekit.tools.autosegment)

B

basenameInputs() (in module playmolecule.devutils) beta (moleculekit.molecule.Molecule attribute) BINCOORread() (in module moleculekit.readers) BINCOORwrite() (in module moleculekit.writers) BONDMAP (moleculekit.smallmol.tools.molvstautomer.TautomerTransform attribute) bonds (moleculekit.molecule.Molecule attribute) bondtype (moleculekit.molecule.Molecule attribute)

bootstrap() (htmd.metricdata.MetricData method) boundingBox() (in module moleculekit.util) box (moleculekit.molecule.Molecule attribute) boxangles (moleculekit.molecule.Molecule attribute) build() (in module htmd.builder.amber) (in module htmd.builder.charmm) BuildError buildMembrane() (in module htmd.membranebuilder.build_membrane)

C

calculate() (htmd.mutualinformation.MutualInformation method) calculateUniqueBonds() (in module moleculekit.molecule) cancel() (playmolecule.job.Job method) cancel_job() (playmolecule.session.Session method) canonicalize() (moleculekit.smallmol.tools.tautomers.TautomerCanonicalizer method) categoryPart() (moleculekit.pdbx.reader.PdbxContainers.CifName static method) cationpi_calculate() (in module moleculekit.interactions.interactions) center() (moleculekit.molecule.Molecule method) centerFrames (htmd.clustering.kcenters.KCenter attribute) (htmd.clustering.regular.RegCluster attribute) Centers (htmd.metricdata.MetricData attribute) chain (moleculekit.molecule.Molecule attribute) change_password() (playmolecule.session.Session method) charge (moleculekit.molecule.Molecule attribute) CHARGEMAP (moleculekit.smallmol.tools.molvstautomer.TautomerTransform attribute) checkTruncations() (in module moleculekit.writers) chi1() (moleculekit.projections.metricdihedral.Dihedral static method) chi2() (moleculekit.projections.metricdihedral.Dihedral static method) chi3() (moleculekit.projections.metricdihedral.Dihedral static method) chi4() (moleculekit.projections.metricdihedral.Dihedral static method) chi5() (moleculekit.projections.metricdihedral.Dihedral static method) CifName (class in moleculekit.pdbx.reader.PdbxContainers) CIFread() (in module moleculekit.readers) CIFwrite() (in module moleculekit.writers) cktest() (htmd.model.Model method) close() (moleculekit.vmdviewer.VMD method) closestDistance() (in module moleculekit.tools.moleculechecks) cluster (htmd.metricdata.Trajectory property) cluster() (htmd.metricdata.MetricData method) (in module moleculekit.smallmol.tools.clustering) cluster_centers (htmd.clustering.kcenters.KCenter attribute) (htmd.clustering.regular.RegCluster attribute) cluster_centers_ (htmd.clustering.regular.RegCluster property) cluster_ofmicro (htmd.model.Model property) clusterSize (htmd.clustering.regular.RegCluster property) clusterSize_ (htmd.clustering.kcenters.KCenter attribute) (htmd.clustering.regular.RegCluster attribute) combine() (htmd.metricdata.MetricData method) (in module htmd.builder.charmm)

compareGraphs() (in module moleculekit.tools.graphalignment) compareVersions() (in module htmd.latest) COMPLETED (playmolecule.job.JobStatus attribute) completed() (moleculekit.vmdviewer.VMD method) compute_paths() (moleculekit.smallmol.tools.tautomers.MolFragmenter method) compute_score() (moleculekit.smallmol.tools.tautomers.TautomerCanonicalizer method) config() (in module htmd.config) (in module moleculekit.config) conformationStationaryDistribution() (htmd.adaptive.adaptivebandit.AdaptiveBandit method) connected_component_subgraphs() (in module moleculekit.tools.detect) connection (moleculekit.smallmol.tools.tautomers.Fragment attribute) construct() (moleculekit.readers.MolFactory static method) contactVecToMatrix() (in module moleculekit.projections.metricdistance) ContainerBase (class in moleculekit.pdbx.reader.PdbxContainers) convert() (in module htmd.units) convertDisulfide() (in module htmd.builder.builder) convertToString() (in module moleculekit.smallmol.util) coords (moleculekit.molecule.Molecule attribute) copy() (htmd.metricdata.MetricData method) (htmd.metricdata.Trajectory method) (htmd.model.Model method) (htmd.simlist.Sim method) (moleculekit.molecule.Molecule method) (moleculekit.projections.projection.Projection method) (moleculekit.smallmol.smallmol.SmallMol method) (moleculekit.smallmol.smallmollib.SmallMolLib method) (moleculekit.vmdviewer.VMD method) count (moleculekit.vmdgraphics.VMDLabels attribute) count_pucb() (htmd.adaptive.adaptivebandit.AdaptiveBandit method) count_ucb() (htmd.adaptive.adaptivebandit.AdaptiveBandit method) counter (moleculekit.vmdgraphics.VMDGraphicObject attribute) CRDCARDread() (in module moleculekit.readers) CRDread() (in module moleculekit.readers) createCoreSetModel() (htmd.model.Model method) createProductGraph() (in module moleculekit.tools.graphalignment) createState() (htmd.model.Model method) crystalinfo (moleculekit.molecule.Molecule attribute) CustomResidue (class in moleculekit.tools.preparation_customres)

D

dat (htmd.metricdata.MetricData attribute) (htmd.metricdata.MetricData property) DataCategory (class in moleculekit.pdbx.reader.PdbxContainers) DataCategoryBase (class in moleculekit.pdbx.reader.PdbxContainers) DataCenter (class in playmolecule.datacenter) DataCenterError DataContainer (class in moleculekit.pdbx.reader.PdbxContainers) Dataset (class in playmolecule.datacenter) deconcatenate() (htmd.metricdata.MetricData method) default() (playmolecule.jsonlogger.JsonEncoder method) defaultAmberHome() (in module htmd.builder.amber) defaultEquilRestraints() (htmd.protocols.equilibration_v3.Equilibration method) defaultFf() (in module htmd.builder.amber) defaultParam() (in module htmd.builder.amber) (in module htmd.builder.charmm) defaultStream() (in module htmd.builder.charmm) defaultTopo() (in module htmd.builder.amber) (in module htmd.builder.charmm) DefinitionContainer (class in moleculekit.pdbx.reader.PdbxContainers) delete() (moleculekit.vmdgraphics.VMDGraphicObject method) (moleculekit.vmdgraphics.VMDIsosurface method) (moleculekit.vmdgraphics.VMDLabels method) delete_job() (playmolecule.session.Session method) deleteBonds() (moleculekit.molecule.Molecule method) depict() (moleculekit.smallmol.smallmol.SmallMol method) (moleculekit.smallmol.smallmollib.SmallMolLib method) depict_tautomers() (moleculekit.smallmol.tools.tautomers.TautomerCanonicalizer method) depictMultipleMols() (in module moleculekit.smallmol.util)

describe() (playmolecule.job.Job method) (playmolecule.job.JobStatus method) describe_app() (playmolecule.session.Session method) describeNextReport() (htmd.membranebuilder.pdbreporter.PDBReporter method) detectCisPeptideBonds() (in module htmd.builder.builder) detectDisulfideBonds() (in module htmd.builder.builder) detectEquivalentAtoms() (in module moleculekit.tools.detect) detectParameterizableCores() (in module moleculekit.tools.detect) detectParameterizableDihedrals() (in module moleculekit.tools.detect) DiceDistances() (in module moleculekit.smallmol.tools.clustering) diffMolecules() (in module htmd.util) Dihedral (class in moleculekit.projections.metricdihedral) dihedralAngle() (in module moleculekit.dihedral) dihedrals (moleculekit.molecule.Molecule attribute) dihedralsToIndexes() (moleculekit.projections.metricdihedral.Dihedral static method) distance (htmd.clustering.kcenters.KCenter attribute) distributeLipids() (in module htmd.membranebuilder.ljfluid) dock() (in module htmd.dock) (in module moleculekit.tools.docking) download() (playmolecule.datacenter.Dataset method) download_dataset() (playmolecule.datacenter.DataCenter method) dropDimensions() (htmd.metricdata.MetricData method) dropFrames() (htmd.metricdata.MetricData method) (htmd.metricdata.Trajectory method) (moleculekit.molecule.Molecule method) (moleculekit.smallmol.smallmol.SmallMol method) dropTraj() (htmd.metricdata.MetricData method) dumpIt() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method)

E

element (moleculekit.molecule.Molecule attribute) elements_from_masses() (in module moleculekit.periodictable) embed() (in module htmd.builder.builder) empty() (moleculekit.molecule.Molecule method) enable_json_logger() (in module playmolecule.jsonlogger) ensurelist() (in module htmd.util) (in module moleculekit.util) (in module playmolecule.utils)

enumerate() (moleculekit.smallmol.tools.molvstautomer.TautomerEnumerator method) epochSimIndexes() (in module htmd.adaptive.adaptive) eqDistribution() (htmd.model.Model method) (htmd.modelhmm.ModelHMM method) equilibrateSystem() (in module htmd.membranebuilder.simulate_openmm) Equilibration (class in htmd.protocols.equilibration_v3) ERROR (playmolecule.job.JobStatus attribute) exists() (moleculekit.pdbx.reader.PdbxContainers.ContainerBase method)

F

fileloc (moleculekit.molecule.Molecule attribute) filter() (moleculekit.molecule.Molecule method) (moleculekit.smallmol.smallmol.SmallMol method) filter_tautomers() (moleculekit.smallmol.tools.tautomers.TautomerCanonicalizer static method) fit() (htmd.clustering.kcenters.KCenter method) (htmd.clustering.regular.RegCluster method) formalcharge (moleculekit.molecule.Molecule attribute) format() (playmolecule.jsonlogger.JsonFormatter method) format_datetime_obj() (playmolecule.jsonlogger.JsonEncoder method) format_filesize() (in module playmolecule.utils) FormatError foundBondBetween() (moleculekit.smallmol.smallmol.SmallMol method) Fragment (class in moleculekit.smallmol.tools.tautomers)

fragment() (moleculekit.smallmol.tools.tautomers.MolFragmenter method) fragments (moleculekit.smallmol.tools.tautomers.MolFragmenter attribute) Frame (class in htmd.simlist) frame (htmd.simlist.Frame attribute) (moleculekit.molecule.Molecule attribute) (moleculekit.molecule.Molecule property) (moleculekit.smallmol.smallmol.SmallMol property) fromMolecule() (moleculekit.molecule.UniqueAtomID static method) (moleculekit.molecule.UniqueResidueID static method) (moleculekit.readers.Topology method) fstep (htmd.metricdata.MetricData attribute) (moleculekit.molecule.Molecule attribute) (moleculekit.molecule.Molecule property) ftype (moleculekit.smallmol.tools.tautomers.Fragment attribute)

G

g0eq (htmd.kinetics.Rates attribute) generateConformers() (moleculekit.smallmol.smallmol.SmallMol method) generateCrystalPacking() (in module moleculekit.tools.crystalpacking) genTemplate() (in module moleculekit.projections.metricplumed2) (moleculekit.projections.metricplumed2.PlumedCV method) get() (moleculekit.molecule.Molecule method) (moleculekit.pdbx.reader.PdbxContainers.DataCategoryBase method) (moleculekit.smallmol.smallmol.SmallMol method) get_apps() (playmolecule.session.Session method) get_children() (playmolecule.job.Job method) get_conjugate() (moleculekit.smallmol.tools.tautomers.TautomerCanonicalizer method) get_conjugate_length() (moleculekit.smallmol.tools.tautomers.MolFragmenter method) get_connection() (moleculekit.smallmol.tools.tautomers.Fragment method) get_dataset_tags() (playmolecule.datacenter.DataCenter method) get_datasets() (playmolecule.datacenter.DataCenter method) get_depiction_atoms() (moleculekit.smallmol.tools.tautomers.MolFragmenter method) get_destination_folder() (in module playmolecule.utils) get_donors_acceptors() (in module moleculekit.interactions.interactions) get_error_info() (playmolecule.job.Job method) get_fragment() (moleculekit.smallmol.tools.tautomers.MolFragmenter method) get_graphs() (moleculekit.smallmol.tools.tautomers.MolFragmenter method) get_job() (playmolecule.session.Session method) get_jobs() (playmolecule.session.Session method) get_ligand_aryl_halides() (in module moleculekit.interactions.interactions) get_ligand_charged() (in module moleculekit.interactions.interactions) get_ligand_rings() (in module moleculekit.interactions.interactions) get_longest_path() (moleculekit.smallmol.tools.tautomers.MolFragmenter method) get_metal_charged() (in module moleculekit.interactions.interactions) get_nucleic_charged() (in module moleculekit.interactions.interactions) get_nucleic_rings() (in module moleculekit.interactions.interactions) get_num_fragments() (moleculekit.smallmol.tools.tautomers.MolFragmenter method) get_progress() (playmolecule.job.Job method) get_protein_aryl_halides() (in module moleculekit.interactions.interactions) get_protein_charged() (in module moleculekit.interactions.interactions) get_protein_rings() (in module moleculekit.interactions.interactions) get_service_status() (playmolecule.session.Session method) get_status() (playmolecule.job.Job method) getAllNeighbours() (in module htmd.membranebuilder.ringpenetration) getAtoms() (moleculekit.smallmol.smallmol.SmallMol method) getAttributeCount() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getAttributeIndex() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getAttributeLengthMaximumList() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getAttributeList() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getAttributeListWithOrder() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getAttributeValueMaxLengthList() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getCenter() (moleculekit.smallmol.smallmol.SmallMol method) getCenters() (in module moleculekit.tools.voxeldescriptors) getChannels() (in module moleculekit.tools.voxeldescriptors) getChemblLigandByDrugName() (in module moleculekit.smallmol.util) getChemblSimilarLigandsBySmile() (in module moleculekit.smallmol.util) getCurrentAttribute() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getCurrentViewer() (in module moleculekit.pymolviewer) (in module moleculekit.vmdviewer) getDihedral() (moleculekit.molecule.Molecule method) getEpochFromName() (in module htmd.adaptive.adaptive) getEpochSimIdx() (in module htmd.adaptive.util) getEpochTrajectoryDictionary() (in module htmd.adaptive.util) getFeatures() (in module moleculekit.tools.atomtyper)

getFormatTypeList() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getFormatTypeListX() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getFullRow() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getGlobal() (moleculekit.pdbx.reader.PdbxContainers.DataContainer method) getIndex() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getItemNameList() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getJobId() (in module playmolecule.devutils) getMapping() (htmd.projections.metric.Metric method) (moleculekit.projections.metriccoordinate.MetricCoordinate method) (moleculekit.projections.metricdihedral.MetricDihedral method) (moleculekit.projections.metricdistance.MetricDistance method) (moleculekit.projections.metricfluctuation.MetricFluctuation method) (moleculekit.projections.metricgyration.MetricGyration method) (moleculekit.projections.metricplumed2.MetricPlumed2 method) (moleculekit.projections.metricrmsd.MetricRmsd method) (moleculekit.projections.metricsasa.MetricSasa method) (moleculekit.projections.metricsecondarystructure.MetricSecondaryStructure method) (moleculekit.projections.metricshell.MetricShell method) (moleculekit.projections.metricsphericalcoordinate.MetricSphericalCoordinate method) (moleculekit.projections.metrictmscore.MetricTMscore method) (moleculekit.projections.projection.Projection method) getMaximumCommonSubstructure() (in module moleculekit.smallmol.tools.clustering) getMols() (moleculekit.smallmol.smallmollib.SmallMolLib method) getName() (moleculekit.pdbx.reader.PdbxContainers.ContainerBase method) (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getObj() (moleculekit.pdbx.reader.PdbxContainers.ContainerBase method) getObjNameList() (moleculekit.pdbx.reader.PdbxContainers.ContainerBase method) getOpenBabelProperties() (in module moleculekit.tools.obabel_tools) (in module moleculekit.tools.obabel_tools.obabel_cli) getParentSimIdxFrame() (in module htmd.adaptive.util) getPDBQTAtomType() (in module moleculekit.tools.atomtyper) getPDBQTAtomTypesAndCharges() (in module moleculekit.tools.atomtyper) getPdbStrings() (in module htmd.util) getRates() (htmd.kinetics.Kinetics method) (htmd.kineticshmm.KineticsHMM method) getRCSBLigandByLigname() (in module moleculekit.smallmol.util) getRewards() (htmd.adaptive.adaptivebandit.AdaptiveBandit method) getRow() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getRowCount() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getRowIndex() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getRowList() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getSequenceProfile() (in module moleculekit.tools.hhblitsprofile) getStates() (htmd.model.Model method) getStateStatistic() (in module htmd.model) getType() (moleculekit.pdbx.reader.PdbxContainers.ContainerBase method) getValue() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getValueFormatted() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getValueFormattedByIndex() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) getVMDpath() (in module moleculekit.vmdviewer) getVoxelDescriptors() (in module moleculekit.tools.voxeldescriptors) GJFread() (in module moleculekit.readers) graphs (moleculekit.smallmol.tools.tautomers.Fragment attribute) GROTOPread() (in module moleculekit.readers) GroupRestraint (class in htmd.mdengine.acemd.acemd) GROwrite() (in module moleculekit.writers) guessAnglesAndDihedrals() (in module moleculekit.util) guessbonds() (in module moleculekit.vmdparser) GWPCA (class in htmd.projections.gwpca)

H

hasAttribute() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) hbonds_calculate() (in module moleculekit.interactions.interactions) home() (in module htmd.home) (in module moleculekit.home) htmd module htmd.adaptive module htmd.adaptive.adaptive module htmd.adaptive.adaptivebandit module htmd.adaptive.adaptivegoal module htmd.adaptive.adaptivegoaleg module htmd.adaptive.adaptiverun module htmd.adaptive.util module htmd.builder module htmd.builder.amber module htmd.builder.builder module htmd.builder.charmm module htmd.builder.ionize module htmd.builder.loopmodeler module htmd.builder.noncanonical module htmd.builder.solvate module htmd.clustering module htmd.clustering.kcenters module htmd.clustering.regular module htmd.config module htmd.decorators module htmd.dock module htmd.home module htmd.kinetics module htmd.kineticshmm module htmd.latest module htmd.mdengine module htmd.mdengine.acemd module htmd.mdengine.acemd.acemd module htmd.membranebuilder module htmd.membranebuilder.build_membrane module htmd.membranebuilder.globalminimization module htmd.membranebuilder.ljfluid module htmd.membranebuilder.pdbreporter module htmd.membranebuilder.ringpenetration module htmd.membranebuilder.simulate_openmm module htmd.metricdata module htmd.metricdatagenerator module htmd.model module htmd.modelhmm module

htmd.molecule module htmd.molecule.molecule module htmd.molecule.util module htmd.mutualinformation module htmd.parallelprogress module htmd.pathplanning module htmd.projections module htmd.projections.gwpca module htmd.projections.kmeanstri module htmd.projections.metric module htmd.projections.metriccoordinate module htmd.projections.metricdihedral module htmd.projections.metricdistance module htmd.projections.metricfluctuation module htmd.projections.metricplumed2 module htmd.projections.metricrmsd module htmd.projections.metricsasa module htmd.projections.metricsecondarystructure module htmd.projections.metricshell module htmd.projections.metricsphericalcoordinate module htmd.projections.metrictmscore module htmd.projections.tica module htmd.protocols module htmd.protocols.equilibration_v3 module htmd.protocols.production_v6 module htmd.queues module htmd.queues.localqueue module htmd.queues.lsfqueue module htmd.queues.pbsqueue module htmd.queues.playqueue module htmd.queues.simqueue module htmd.queues.slurmqueue module htmd.session module htmd.simlist module htmd.ui module htmd.units module htmd.util module htmd.version module htmd.versionwarnings module htmdAmberHome() (in module htmd.builder.amber) htmdCharmmHome() (in module htmd.builder.charmm) htmdload() (in module htmd.session) htmdsave() (in module htmd.session)

I

identifier (playmolecule.datacenter.Dataset property) impropers (moleculekit.molecule.Molecule attribute) inprogress() (playmolecule.playqueue.PlayQueue method) input (htmd.simlist.Sim attribute) insert() (moleculekit.molecule.Molecule method) insertion (moleculekit.molecule.Molecule attribute) invokeAttributeMethod() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) invokeCategoryMethod() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method)

invokeDataBlockMethod() (moleculekit.pdbx.reader.PdbxContainers.DataContainer method) ionize() (in module htmd.builder.ionize) ionizePlace() (in module htmd.builder.ionize) isAttribute() (moleculekit.pdbx.reader.PdbxContainers.DefinitionContainer method) isCategory() (moleculekit.pdbx.reader.PdbxContainers.DefinitionContainer method) isChiral() (moleculekit.smallmol.smallmol.SmallMol method) isLigandDocked() (in module moleculekit.tools.moleculechecks) isLigandOptimized() (in module moleculekit.tools.moleculechecks) isProteinProtonated() (in module moleculekit.tools.moleculechecks)

J

Job (class in playmolecule.job) JobBucketNotFoundError JobConfigNotLoadedError JobError

JobStatus (class in playmolecule.job) JsonEncoder (class in playmolecule.jsonlogger) JsonFormatter (class in playmolecule.jsonlogger) jsonify_log_record() (playmolecule.jsonlogger.JsonFormatter method)

K

K (htmd.metricdata.MetricData attribute) KCenter (class in htmd.clustering.kcenters) kdeq (htmd.kinetics.Rates attribute) Kinetics (class in htmd.kinetics)

KineticsHMM (class in htmd.kineticshmm) KMeansTri (class in htmd.projections.kmeanstri) koff (htmd.kinetics.Rates attribute) kon (htmd.kinetics.Rates attribute)

L

labels_ (htmd.clustering.kcenters.KCenter attribute) (htmd.clustering.regular.RegCluster attribute) least_square_fit_plane() (in module htmd.membranebuilder.ringpenetration) letter_code() (moleculekit.tools.preparation_customres.CustomResidue method) ligname (moleculekit.smallmol.smallmol.SmallMol property) list() (moleculekit.molecule.Representations method) list_files() (playmolecule.datacenter.Dataset method) listFiles() (in module htmd.builder.amber) (in module htmd.builder.charmm)

listLipids() (in module htmd.membranebuilder.build_membrane) load() (htmd.metricdata.MetricData method) (htmd.model.Model method) loadConfig() (in module playmolecule.config) loadMI() (htmd.mutualinformation.MutualInformation method) loadMol() (moleculekit.vmdviewer.VMD method) login() (playmolecule.session.Session method) loopModeller() (in module htmd.builder.loopmodeler)

M

macro_ofcluster (htmd.model.Model property) macro_ofmicro (htmd.model.Model property) macroAccumulate() (in module htmd.model) macronum (htmd.model.Model property) (htmd.modelhmm.ModelHMM property) MAEread() (in module moleculekit.readers) makeMolGraph() (in module moleculekit.tools.graphalignment) manual() (in module moleculekit.projections.metricplumed2) map (htmd.metricdata.MetricData attribute) (htmd.metricdata.MetricData property) markovModel() (htmd.model.Model method) (htmd.modelhmm.ModelHMM method) masses (moleculekit.molecule.Molecule attribute) MAX_TAUTOMERS (in module moleculekit.smallmol.tools.molvstautomer) maxConnectedLag() (htmd.model.Model method) maxDistance() (in module moleculekit.util) maximalSubstructureAlignment() (in module moleculekit.tools.graphalignment) mcsAtomMatching() (in module moleculekit.tools.graphalignment) MDTRAJread() (in module moleculekit.readers) MDTRAJTOPOread() (in module moleculekit.readers) MDTRAJwrite() (in module moleculekit.writers) memoized_property() (in module moleculekit.smallmol.tools.molvstautomer) memory (playmolecule.playqueue.PlayQueue property) merge_record_extra() (in module playmolecule.jsonlogger) Metric (class in htmd.projections.metric) MetricCoordinate (class in moleculekit.projections.metriccoordinate) MetricData (class in htmd.metricdata) MetricDataGenerator (class in htmd.metricdatagenerator) MetricDihedral (class in moleculekit.projections.metricdihedral) MetricDistance (class in moleculekit.projections.metricdistance) MetricFluctuation (class in moleculekit.projections.metricfluctuation) MetricGyration (class in moleculekit.projections.metricgyration) MetricPlumed2 (class in moleculekit.projections.metricplumed2) MetricRmsd (class in moleculekit.projections.metricrmsd) MetricSasa (class in moleculekit.projections.metricsasa) MetricSecondaryStructure (class in moleculekit.projections.metricsecondarystructure) MetricSelfDistance (class in moleculekit.projections.metricdistance) MetricShell (class in moleculekit.projections.metricshell) MetricSphericalCoordinate (class in moleculekit.projections.metricsphericalcoordinate) MetricTMscore (class in moleculekit.projections.metrictmscore) mfptGraph() (htmd.kinetics.Kinetics method) mfptoff (htmd.kinetics.Rates attribute) mfpton (htmd.kinetics.Rates attribute) micro_ofcluster (htmd.model.Model property) micronum (htmd.model.Model property) minimalRotation() (in module htmd.builder.builder) minimize() (in module htmd.membranebuilder.globalminimization) MissingAngleError MissingAtomTypeError MissingBondError MissingParameterError MissingTorsionError MixedSegmentError MMTFread() (in module moleculekit.readers) MMTFwrite() (in module moleculekit.writers) Model (class in htmd.model) ModelHMM (class in htmd.modelhmm) module htmd htmd.adaptive htmd.adaptive.adaptive htmd.adaptive.adaptivebandit htmd.adaptive.adaptivegoal htmd.adaptive.adaptivegoaleg htmd.adaptive.adaptiverun htmd.adaptive.util htmd.builder htmd.builder.amber htmd.builder.builder htmd.builder.charmm htmd.builder.ionize htmd.builder.loopmodeler htmd.builder.noncanonical htmd.builder.solvate htmd.clustering htmd.clustering.kcenters htmd.clustering.regular htmd.config htmd.decorators htmd.dock htmd.home htmd.kinetics htmd.kineticshmm htmd.latest htmd.mdengine htmd.mdengine.acemd htmd.mdengine.acemd.acemd htmd.membranebuilder htmd.membranebuilder.build_membrane htmd.membranebuilder.globalminimization htmd.membranebuilder.ljfluid htmd.membranebuilder.pdbreporter htmd.membranebuilder.ringpenetration htmd.membranebuilder.simulate_openmm htmd.metricdata htmd.metricdatagenerator htmd.model htmd.modelhmm htmd.molecule htmd.molecule.molecule htmd.molecule.util htmd.mutualinformation htmd.parallelprogress htmd.pathplanning htmd.projections htmd.projections.gwpca htmd.projections.kmeanstri htmd.projections.metric htmd.projections.metriccoordinate htmd.projections.metricdihedral htmd.projections.metricdistance htmd.projections.metricfluctuation htmd.projections.metricplumed2 htmd.projections.metricrmsd htmd.projections.metricsasa htmd.projections.metricsecondarystructure htmd.projections.metricshell htmd.projections.metricsphericalcoordinate htmd.projections.metrictmscore htmd.projections.tica htmd.protocols htmd.protocols.equilibration_v3 htmd.protocols.production_v6 htmd.queues htmd.queues.localqueue htmd.queues.lsfqueue htmd.queues.pbsqueue htmd.queues.playqueue htmd.queues.simqueue htmd.queues.slurmqueue htmd.session htmd.simlist htmd.ui htmd.units htmd.util htmd.version htmd.versionwarnings moleculekit moleculekit.align moleculekit.config moleculekit.dihedral moleculekit.home moleculekit.interactions moleculekit.interactions.interactions moleculekit.molecule moleculekit.pdbx moleculekit.pdbx.reader moleculekit.pdbx.reader.PdbxContainers moleculekit.pdbx.reader.PdbxParser moleculekit.pdbx.reader.PdbxReader moleculekit.pdbx.writer moleculekit.pdbx.writer.PdbxWriter moleculekit.periodictable moleculekit.projections moleculekit.projections.metriccoordinate moleculekit.projections.metricdihedral moleculekit.projections.metricdistance moleculekit.projections.metricfluctuation moleculekit.projections.metricgyration moleculekit.projections.metricplumed2 moleculekit.projections.metricrmsd moleculekit.projections.metricsasa moleculekit.projections.metricsecondarystructure moleculekit.projections.metricshell moleculekit.projections.metricsphericalcoordinate moleculekit.projections.metrictmscore moleculekit.projections.projection moleculekit.projections.util moleculekit.pymolviewer moleculekit.rcsb moleculekit.rdkitintegration moleculekit.readers moleculekit.smallmol moleculekit.smallmol.smallmol moleculekit.smallmol.smallmollib moleculekit.smallmol.test_smallmol moleculekit.smallmol.test_smallmollib moleculekit.smallmol.tools moleculekit.smallmol.tools.clustering moleculekit.smallmol.tools.molvstautomer moleculekit.smallmol.tools.restrainedembed moleculekit.smallmol.tools.tautomers moleculekit.smallmol.tools.test_tools moleculekit.smallmol.util moleculekit.support moleculekit.tools moleculekit.tools.atomtyper moleculekit.tools.autosegment moleculekit.tools.crystalpacking moleculekit.tools.detect moleculekit.tools.docking moleculekit.tools.graphalignment moleculekit.tools.hhblitsprofile moleculekit.tools.moleculechecks moleculekit.tools.obabel_tools moleculekit.tools.obabel_tools.obabel_cli moleculekit.tools.preparation moleculekit.tools.preparation_customres moleculekit.tools.sequencestructuralalignment moleculekit.tools.voxeldescriptors moleculekit.util moleculekit.version moleculekit.vmdgraphics moleculekit.vmdparser moleculekit.vmdviewer moleculekit.wrap moleculekit.writers playmolecule playmolecule.config playmolecule.datacenter playmolecule.devutils playmolecule.job playmolecule.jsonlogger playmolecule.playqueue playmolecule.session playmolecule.utils

mol (moleculekit.smallmol.tools.tautomers.MolFragmenter attribute) MOL2read() (in module moleculekit.readers) MOL2write() (in module moleculekit.writers) mol_equal() (in module moleculekit.molecule) Molecule (class in moleculekit.molecule) moleculekit module moleculekit.align module moleculekit.config module moleculekit.dihedral module moleculekit.home module moleculekit.interactions module moleculekit.interactions.interactions module moleculekit.molecule module moleculekit.pdbx module moleculekit.pdbx.reader module moleculekit.pdbx.reader.PdbxContainers module moleculekit.pdbx.reader.PdbxParser module moleculekit.pdbx.reader.PdbxReader module moleculekit.pdbx.writer module moleculekit.pdbx.writer.PdbxWriter module moleculekit.periodictable module moleculekit.projections module moleculekit.projections.metriccoordinate module moleculekit.projections.metricdihedral module moleculekit.projections.metricdistance module moleculekit.projections.metricfluctuation module moleculekit.projections.metricgyration module moleculekit.projections.metricplumed2 module moleculekit.projections.metricrmsd module moleculekit.projections.metricsasa module moleculekit.projections.metricsecondarystructure module moleculekit.projections.metricshell module moleculekit.projections.metricsphericalcoordinate module moleculekit.projections.metrictmscore module moleculekit.projections.projection module moleculekit.projections.util module moleculekit.pymolviewer module moleculekit.rcsb module moleculekit.rdkitintegration module moleculekit.readers module moleculekit.smallmol module moleculekit.smallmol.smallmol module moleculekit.smallmol.smallmollib module moleculekit.smallmol.test_smallmol module moleculekit.smallmol.test_smallmollib module moleculekit.smallmol.tools module moleculekit.smallmol.tools.clustering module moleculekit.smallmol.tools.molvstautomer module moleculekit.smallmol.tools.restrainedembed module moleculekit.smallmol.tools.tautomers module moleculekit.smallmol.tools.test_tools module moleculekit.smallmol.util module moleculekit.support module moleculekit.tools module moleculekit.tools.atomtyper module moleculekit.tools.autosegment module moleculekit.tools.crystalpacking module moleculekit.tools.detect module moleculekit.tools.docking module moleculekit.tools.graphalignment module moleculekit.tools.hhblitsprofile module moleculekit.tools.moleculechecks module moleculekit.tools.obabel_tools module moleculekit.tools.obabel_tools.obabel_cli module moleculekit.tools.preparation module moleculekit.tools.preparation_customres module moleculekit.tools.sequencestructuralalignment module moleculekit.tools.voxeldescriptors module moleculekit.util module moleculekit.version module moleculekit.vmdgraphics module moleculekit.vmdparser module moleculekit.vmdviewer module moleculekit.wrap module moleculekit.writers module MolFactory (class in moleculekit.readers) molfile (htmd.simlist.Sim attribute) MolFragmenter (class in moleculekit.smallmol.tools.tautomers) molRMSD() (in module moleculekit.util) molTMscore() (in module moleculekit.util) moveBy() (moleculekit.molecule.Molecule method) moveLipidToPos() (in module htmd.membranebuilder.ringpenetration) movie_reps() (moleculekit.vmdviewer.VMD method) mutateResidue() (moleculekit.molecule.Molecule method) MutualInformation (class in htmd.mutualinformation)

N

N (htmd.metricdata.MetricData attribute) name (moleculekit.molecule.Molecule attribute) (moleculekit.smallmol.tools.tautomers.Fragment attribute) natsorted() (in module moleculekit.util) ncpu (playmolecule.playqueue.PlayQueue property) newMetricData() (htmd.metricdatagenerator.MetricDataGenerator method) newTrajectoriesClusterJumping() (htmd.metricdatagenerator.MetricDataGenerator method) newTrajectoriesFiller() (htmd.metricdatagenerator.MetricDataGenerator method) newTrajectoriesMSM() (htmd.metricdatagenerator.MetricDataGenerator method) newTrajectoriesSimple() (htmd.metricdatagenerator.MetricDataGenerator method) ngpu (playmolecule.playqueue.PlayQueue property) numAtoms (moleculekit.molecule.Molecule attribute) (moleculekit.molecule.Molecule property) (moleculekit.smallmol.smallmol.SmallMol property)

numBonds (moleculekit.molecule.Molecule property) numDimensions (htmd.metricdata.MetricData property) (htmd.metricdata.Trajectory property) numFrames (htmd.metricdata.MetricData property) (htmd.metricdata.Trajectory property) numframes (htmd.simlist.Sim attribute) numFrames (moleculekit.molecule.Molecule attribute) (moleculekit.molecule.Molecule property) (moleculekit.readers.Trajectory property) (moleculekit.smallmol.smallmol.SmallMol property) numMols (moleculekit.smallmol.smallmollib.SmallMolLib attribute) (moleculekit.smallmol.smallmollib.SmallMolLib property) numResidues (moleculekit.molecule.Molecule attribute) (moleculekit.molecule.Molecule property) numTrajectories (htmd.metricdata.MetricData property)

O

occupancy (moleculekit.molecule.Molecule attribute) omega() (moleculekit.projections.metricdihedral.Dihedral static method)

openbabelConvert() (in module moleculekit.tools.obabel_tools) opm() (in module moleculekit.util) orientOnAxes() (in module moleculekit.util)

P

P (htmd.model.Model property) pack_double_buffer() (in module moleculekit.support) pack_int_buffer() (in module moleculekit.support) pack_string_buffer() (in module moleculekit.support) pack_ulong_buffer() (in module moleculekit.support) pairwise() (in module moleculekit.smallmol.tools.molvstautomer) parallel() (in module moleculekit.tools.atomtyper) ParallelExecutor() (in module htmd.parallelprogress) (in module moleculekit.smallmol.tools.clustering) parallelfunc() (in module htmd.pathplanning) parallelTest() (htmd.metricdatagenerator.MetricDataGenerator method) parameterizeNonCanonicalResidues() (in module htmd.builder.noncanonical) parent (htmd.metricdata.MetricData attribute) (htmd.simlist.Sim attribute) parse() (playmolecule.jsonlogger.JsonFormatter method) parse_timestamp_utc() (in module playmolecule.utils) paths (moleculekit.smallmol.tools.tautomers.MolFragmenter attribute) pdbGuessElementByName() (in module moleculekit.readers) PDBQTread() (in module moleculekit.readers) PDBQTwrite() (in module moleculekit.writers) PDBread() (in module moleculekit.readers) PDBReporter (class in htmd.membranebuilder.pdbreporter) PDBwrite() (in module moleculekit.writers) PdbxError, [1], [2] PdbxReader (class in moleculekit.pdbx.reader.PdbxParser) (class in moleculekit.pdbx.reader.PdbxReader) PDBxReporter (class in htmd.membranebuilder.pdbreporter) PdbxWriter (class in moleculekit.pdbx.reader.PdbxParser) (class in moleculekit.pdbx.writer.PdbxWriter) phi() (moleculekit.projections.metricdihedral.Dihedral static method) piece (htmd.simlist.Frame attribute) pipi_calculate() (in module moleculekit.interactions.interactions) playmolecule module playmolecule.config module playmolecule.datacenter module playmolecule.devutils module playmolecule.job module playmolecule.jsonlogger module playmolecule.playqueue module playmolecule.session module playmolecule.utils module PlayQueue (class in playmolecule.playqueue)

plotClusters() (htmd.metricdata.MetricData method) plotCounts() (htmd.metricdata.MetricData method) plotFES() (htmd.model.Model method) plotFluxPathways() (htmd.kinetics.Kinetics method) plotRates() (htmd.kinetics.Kinetics method) plotTimescales() (htmd.model.Model method) (htmd.modelhmm.ModelHMM method) plotTrajSizes() (htmd.metricdata.MetricData method) PlumedCOM (class in moleculekit.projections.metricplumed2) PlumedCV (class in moleculekit.projections.metricplumed2) PlumedGenericGroup (class in moleculekit.projections.metricplumed2) PlumedGroup (class in moleculekit.projections.metricplumed2) PlumedMolinfo (class in moleculekit.projections.metricplumed2) PlumedStatement (class in moleculekit.projections.metricplumed2) PlumedVerbatim (class in moleculekit.projections.metricplumed2) pmtryexcept() (in module playmolecule.devutils) pmws_wrapper() (in module playmolecule.devutils) pp_calcDistances() (in module moleculekit.projections.util) pp_calcMinDistances() (in module moleculekit.projections.util) prepareProteinForAtomtyping() (in module moleculekit.tools.atomtyper) PREPIread() (in module moleculekit.readers) printIt() (moleculekit.pdbx.reader.PdbxContainers.ContainerBase method) (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) (moleculekit.pdbx.reader.PdbxContainers.DefinitionContainer method) PRMTOPread() (in module moleculekit.readers) process_log_record() (playmolecule.jsonlogger.JsonFormatter method) Production (class in htmd.protocols.production_v6) project() (htmd.projections.gwpca.GWPCA method) (htmd.projections.kmeanstri.KMeansTri method) (htmd.projections.metric.Metric method) (htmd.projections.tica.TICA method) (moleculekit.projections.metriccoordinate.MetricCoordinate method) (moleculekit.projections.metricdihedral.MetricDihedral method) (moleculekit.projections.metricdistance.MetricDistance method) (moleculekit.projections.metricfluctuation.MetricFluctuation method) (moleculekit.projections.metricgyration.MetricGyration method) (moleculekit.projections.metricplumed2.MetricPlumed2 method) (moleculekit.projections.metricrmsd.MetricRmsd method) (moleculekit.projections.metricsasa.MetricSasa method) (moleculekit.projections.metricsecondarystructure.MetricSecondaryStructure method) (moleculekit.projections.metricshell.MetricShell method) (moleculekit.projections.metricsphericalcoordinate.MetricSphericalCoordinate method) (moleculekit.projections.metrictmscore.MetricTMscore method) (moleculekit.projections.projection.Projection method) Projection (class in moleculekit.projections.projection) projection (htmd.metricdata.Trajectory property) proteinDihedrals() (moleculekit.projections.metricdihedral.Dihedral static method) proteinHasBonds() (in module moleculekit.tools.moleculechecks) proteinPrepare() (in module moleculekit.tools.preparation) PSFread() (in module moleculekit.readers) PSFwrite() (in module moleculekit.writers) psi() (moleculekit.projections.metricdihedral.Dihedral static method)

Q

QUEUED (playmolecule.job.JobStatus attribute)

R

Rates (class in htmd.kinetics) raytracing() (in module htmd.pathplanning) rcsbFindLigands() (in module moleculekit.rcsb) rcsbFindMutatedResidues() (in module moleculekit.rcsb) read() (moleculekit.molecule.Molecule method) (moleculekit.pdbx.reader.PdbxParser.PdbxReader method) (moleculekit.pdbx.reader.PdbxReader.PdbxReader method) read_arguments() (playmolecule.job.Job method) readConfig() (htmd.mdengine.acemd.acemd.Acemd method) reconstructAdaptiveTraj() (in module htmd.adaptive.adaptive) reconstructContactMap() (in module moleculekit.projections.metricdistance) record (moleculekit.molecule.Molecule attribute) ref (htmd.metricdata.MetricData attribute) (htmd.metricdata.MetricData property) reference (htmd.metricdata.Trajectory property) RegCluster (class in htmd.clustering.regular) register() (playmolecule.session.Session method) rel2sim() (htmd.metricdata.MetricData method) remove() (moleculekit.molecule.Molecule method) (moleculekit.molecule.Representations method) (moleculekit.pdbx.reader.PdbxContainers.ContainerBase method) (playmolecule.datacenter.Dataset method) remove_dataset() (playmolecule.datacenter.DataCenter method) remove_dataset_tag() (playmolecule.datacenter.DataCenter method) remove_tags() (playmolecule.datacenter.Dataset method) removeAtomsInHull() (in module htmd.builder.builder) removeHET() (in module htmd.builder.builder) removeHs() (moleculekit.smallmol.smallmol.SmallMol method) removeLipidsInProtein() (in module htmd.builder.builder) removeMols() (moleculekit.smallmol.smallmollib.SmallMolLib method)

removeRow() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) rename() (moleculekit.pdbx.reader.PdbxContainers.ContainerBase method) renameAttribute() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) render() (moleculekit.vmdviewer.VMD method) renumberResidues() (moleculekit.molecule.Molecule method) reorderAtoms() (moleculekit.molecule.Molecule method) rep() (moleculekit.vmdviewer.VMD method) replace() (moleculekit.pdbx.reader.PdbxContainers.ContainerBase method) replaceSubstring() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) replaceValue() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) report() (htmd.membranebuilder.pdbreporter.PDBReporter method) (htmd.membranebuilder.pdbreporter.PDBxReporter method) Representations (class in moleculekit.molecule) reps (moleculekit.molecule.Molecule attribute) resid (moleculekit.molecule.Molecule attribute) ResidueInsertionError resname (moleculekit.molecule.Molecule attribute) resolveRingPenetrations() (in module htmd.membranebuilder.ringpenetration) restrainedEmbed() (in module moleculekit.smallmol.tools.restrainedembed) retrieve() (playmolecule.job.Job method) (playmolecule.playqueue.PlayQueue method) retrieve_jobs() (playmolecule.session.Session method) rotateBy() (moleculekit.molecule.Molecule method) rotateCoordinates() (in module moleculekit.tools.voxeldescriptors) rotationMatrix() (in module moleculekit.util) rrt() (in module htmd.pathplanning) rrtstarsmart() (in module htmd.pathplanning) RTFread() (in module moleculekit.readers) run() (htmd.adaptive.adaptive.AdaptiveBase method) RUNNING (playmolecule.job.JobStatus attribute)

S

saltbridge_calculate() (in module moleculekit.interactions.interactions) sampleClusters() (htmd.metricdata.MetricData method) sampleRegion() (htmd.metricdata.MetricData method) sampleStates() (htmd.model.Model method) save() (htmd.metricdata.MetricData method) (htmd.model.Model method) save_graphml() (htmd.mutualinformation.MutualInformation method) saveMI() (htmd.mutualinformation.MutualInformation method) SCORE_dict (moleculekit.smallmol.tools.tautomers.MolFragmenter attribute) SDFread() (in module moleculekit.readers) sdfReader() (in module moleculekit.smallmol.smallmollib) SDFwrite() (in module moleculekit.writers) search() (in module htmd.builder.charmm) search_fragment_by_atom() (moleculekit.smallmol.tools.tautomers.MolFragmenter method) segid (moleculekit.molecule.Molecule attribute) selectAtom() (moleculekit.molecule.UniqueAtomID method) selectAtoms() (moleculekit.molecule.UniqueResidueID method) send() (moleculekit.vmdviewer.VMD method) sequence() (moleculekit.molecule.Molecule method) sequenceID() (in module moleculekit.util) sequenceStructureAlignment() (in module moleculekit.tools.sequencestructuralalignment) serial (moleculekit.molecule.Molecule attribute) Session (class in playmolecule.session) SessionError set() (htmd.projections.metric.Metric method) (moleculekit.molecule.Molecule method) set_job_status() (playmolecule.session.Session method) setAsCompleted() (in module playmolecule.devutils) setAsError() (in module playmolecule.devutils) setAsSleep() (in module playmolecule.devutils) setAttributeNameList() (moleculekit.pdbx.reader.PdbxContainers.DataCategoryBase method) setDihedral() (moleculekit.molecule.Molecule method) setGlobal() (moleculekit.pdbx.reader.PdbxContainers.DataContainer method) setName() (moleculekit.pdbx.reader.PdbxContainers.ContainerBase method) (moleculekit.pdbx.reader.PdbxContainers.DataCategoryBase method)

setRowList() (moleculekit.pdbx.reader.PdbxContainers.DataCategoryBase method) setRowPartition() (moleculekit.pdbx.writer.PdbxWriter.PdbxWriter method) setType() (moleculekit.pdbx.reader.PdbxContainers.ContainerBase method) setValue() (moleculekit.pdbx.reader.PdbxContainers.DataCategory method) short_execid() (in module playmolecule.job) sigmahole_calculate() (in module moleculekit.interactions.interactions) Sim (class in htmd.simlist) sim (htmd.simlist.Frame attribute) simfilter() (in module htmd.simlist) simid (htmd.simlist.Sim attribute) simlist (htmd.metricdata.MetricData attribute) (htmd.metricdata.MetricData property) simlist() (in module htmd.simlist) simmerge() (in module htmd.simlist) SLEEPING (playmolecule.job.JobStatus attribute) SmallMol (class in moleculekit.smallmol.smallmol) SmallMolLib (class in moleculekit.smallmol.smallmollib) SmallMolStack (in module moleculekit.smallmol.smallmollib) smarts (moleculekit.smallmol.tools.molvstautomer.TautomerScore property) smiReader() (in module moleculekit.smallmol.smallmollib) solvate() (in module htmd.builder.solvate) split() (in module htmd.builder.charmm) splitCols() (htmd.metricdata.MetricData method) St (htmd.metricdata.MetricData attribute) (htmd.metricdata.MetricData property) StandardPDBChiralAtom() (in module moleculekit.rdkitintegration) StandardPDBResidueChirality() (in module moleculekit.rdkitintegration) start_app() (playmolecule.session.Session method) stop() (playmolecule.playqueue.PlayQueue method) string_to_tempfile() (in module moleculekit.support) StringOrDataset (class in playmolecule.job) submit() (playmolecule.job.Job method) (playmolecule.playqueue.PlayQueue method) SyntaxError, [1] systemPrepare() (in module moleculekit.tools.preparation)

T

TanimotoDistances() (in module moleculekit.smallmol.tools.clustering) tarFolder() (in module playmolecule.devutils) tautomer (moleculekit.smallmol.tools.molvstautomer.TautomerTransform property) TAUTOMER_SCORES (in module moleculekit.smallmol.tools.molvstautomer) TAUTOMER_TRANSFORMS (in module moleculekit.smallmol.tools.molvstautomer) TautomerCanonicalizer (class in moleculekit.smallmol.tools.tautomers) TautomerEnumerator (class in moleculekit.smallmol.tools.molvstautomer) TautomerScore (class in moleculekit.smallmol.tools.molvstautomer) TautomerTransform (class in moleculekit.smallmol.tools.molvstautomer) tempname() (in module htmd.util) (in module moleculekit.util) (in module playmolecule.utils) testDHFR() (in module htmd.util) TICA (class in htmd.projections.tica) tileMembrane() (in module htmd.builder.builder)

time (moleculekit.molecule.Molecule attribute) toDataFrame() (moleculekit.smallmol.smallmollib.SmallMolLib method) toGraph() (moleculekit.molecule.Molecule method) toMolecule() (moleculekit.smallmol.smallmol.SmallMol method) Topology (class in moleculekit.readers) TopologyInconsistencyError, [1] toRDKITmol() (in module moleculekit.rdkitintegration) toSMARTS() (moleculekit.smallmol.smallmol.SmallMol method) toSMILES() (moleculekit.smallmol.smallmol.SmallMol method) tq() (moleculekit.vmdgraphics.VMDGraphicObject static method) Trajectory (class in htmd.metricdata) (class in moleculekit.readers) trajectory (htmd.simlist.Sim attribute) trajLengths (htmd.metricdata.MetricData property) Tree (class in htmd.pathplanning)

U

uniformRandomRotation() (in module moleculekit.util) UniqueAtomID (class in moleculekit.molecule) UniqueResidueID (class in moleculekit.molecule) UnknownResidueError unzipit() (in module playmolecule.devutils)

updatingMean() (in module htmd.adaptive.util) upload_dataset() (playmolecule.datacenter.DataCenter method) UserFailedRegistrationError UserNotFoundError UserUpdateError utc_timestamp_to_local() (in module playmolecule.utils)

V

validate() (playmolecule.job.StringOrDataset method) VALIDATING (playmolecule.job.JobStatus attribute) version() (in module htmd.version) (in module moleculekit.version) view() (htmd.mdengine.acemd.acemd.GroupRestraint method) (moleculekit.molecule.Molecule method) (moleculekit.smallmol.smallmol.SmallMol method) view_hbonds() (in module moleculekit.interactions.interactions) viewer() (in module moleculekit.vmdviewer) viewname (moleculekit.molecule.Molecule attribute) viewStates() (htmd.model.Model method) (htmd.modelhmm.ModelHMM method)

viewVoxelFeatures() (in module moleculekit.tools.voxeldescriptors) VMD (class in moleculekit.vmdviewer) VMDBox (class in moleculekit.vmdgraphics) VMDConvexHull (class in moleculekit.vmdgraphics) VMDCylinder (class in moleculekit.vmdgraphics) VMDGraphicObject (class in moleculekit.vmdgraphics) VMDIsosurface (class in moleculekit.vmdgraphics) VMDLabels (class in moleculekit.vmdgraphics) vmdselection() (in module moleculekit.vmdparser) VMDSphere (class in moleculekit.vmdgraphics) VMDText (class in moleculekit.vmdgraphics)

W

wait() (playmolecule.job.Job method) wait_children() (playmolecule.job.Job method) wait_for_backend() (playmolecule.session.Session method) WAITING_APPROVAL (playmolecule.job.JobStatus attribute) WAITING_DATA (playmolecule.job.JobStatus attribute) waterbridge_calculate() (in module moleculekit.interactions.interactions) weightGraph() (htmd.mutualinformation.MutualInformation method) wrap() (in module htmd.membranebuilder.ringpenetration) (in module moleculekit.wrap) (moleculekit.molecule.Molecule method) wrapping_dist_python() (in module htmd.membranebuilder.build_membrane) write() (htmd.mdengine.acemd.acemd.Acemd method) (htmd.protocols.equilibration_v3.Equilibration method) (htmd.protocols.production_v6.Production method) (moleculekit.molecule.Molecule method) (moleculekit.pdbx.reader.PdbxParser.PdbxWriter method) (moleculekit.pdbx.writer.PdbxWriter.PdbxWriter method) (moleculekit.smallmol.smallmol.SmallMol method)

write_arguments() (playmolecule.job.Job method) writeContainer() (moleculekit.pdbx.reader.PdbxParser.PdbxWriter method) (moleculekit.pdbx.writer.PdbxWriter.PdbxWriter method) writeInputsOptionsLog() (in module playmolecule.devutils) writeSdf() (moleculekit.smallmol.smallmollib.SmallMolLib method) writeSentinel() (in module playmolecule.devutils) writeSmiles() (moleculekit.smallmol.smallmollib.SmallMolLib method) writeVoxels() (in module moleculekit.util)

X

x (moleculekit.molecule.Molecule property) XSCread() (in module moleculekit.readers) XSCwrite() (in module moleculekit.writers) xtc_lib() (in module moleculekit.support)

XTCread() (in module moleculekit.readers) XTCwrite() (in module moleculekit.writers) XYZread() (in module moleculekit.readers) XYZwrite() (in module moleculekit.writers)

Y

y (moleculekit.molecule.Molecule property)

Z

z (moleculekit.molecule.Molecule property)

zipdir() (in module playmolecule.devutils) zipit() (in module playmolecule.devutils)