Wheelodex » Projects » MSM-PELE

MSM-PELE

View on PyPI — Reverse Dependencies (0)

1.1.1 MSM_PELE-1.1.1-py3-none-any.whl

Wheel Details

Project: MSM-PELE
Version: 1.1.1
Filename: MSM_PELE-1.1.1-py3-none-any.whl
Download: [link]
Size: 251721
MD5: b062e447f9f15a285fb5cc8d24234d60
SHA256: 27d0f19d0042b2758448d93579adbbe392bc9a10eb3d222597bc820b5ae6387d
Uploaded: 2018-08-09 11:03:32 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.0
Name: MSM-PELE
Version: 1.1.1
Summary: Monte Carlo Protein Energy Landscape Exploration (PELE) coupled with Markov State Model (MSM) analysis with the aim to calculate absolute free energies
Author: Daniel Soler, Francesc Gilbert
Author-Email: daniel.soler[at]nostrumbiodiscovery.com
Home-Page: https://github.com/danielSoler93/MSM_PELE
Classifier: Programming Language :: Python :: 2
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Dist: prody (==1.8.1)
Requires-Dist: mdtraj
Requires-Dist: future
Requires-Dist: pyemma
Requires-Dist: msmtools
[Description omitted; length: 2932 characters; fails to render]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.30.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
AdaptivePELE/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
AdaptivePELE/setup.py sha256=tQaSy2QRFDtcoLR8-bxUz6dX7NDIERQr1P6L8u0SW4s 2989
AdaptivePELE/AdaptivePELE/__init__.py sha256=8rmxh34XkVT7yu5zgYupipfDrKs2hgGCjOMEIK3E4oI 22
AdaptivePELE/AdaptivePELE/adaptiveSampling.py sha256=jINN5NaKkUeF8DcopYoFeY54qPbEegdBornFTYq9Lb8 32288
AdaptivePELE/AdaptivePELE/automateRoundsAdaptive.py sha256=lbX_PE7-u28CWSeG0Gh5MYmSwbBLikXaMblCTxDh7LA 2510
AdaptivePELE/AdaptivePELE/makeRelease.py sha256=LaQ4saRNlzd_GFu4CwQwv0lJ6sXT-uMi1ai9NYIc7MY 2329
AdaptivePELE/AdaptivePELE/runAllTests.py sha256=k1w7hE9eYMvBO149DxsOf1snM_opdIv14UlgmDpOwlo 2425
AdaptivePELE/AdaptivePELE/analysis/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
AdaptivePELE/AdaptivePELE/analysis/addRejectedSteps.py sha256=AUEoW8kgcgclJMDGw_U-i-Gl4mCg9uX891DlXEPlFC8 1853
AdaptivePELE/AdaptivePELE/analysis/analyse.py sha256=tw8pYwu_zkAL5BYDkchHGT3od-QM3PKVhUoIQsjOxYo 3801
AdaptivePELE/AdaptivePELE/analysis/analyseClustering.py sha256=PdDZ2NjNSBHqK4eOtYEfF82N_KqtxngiMqxxTXaubeI 6809
AdaptivePELE/AdaptivePELE/analysis/backtrackAdaptiveTrajectory.py sha256=e-Qh1sCKlv80MRh-HcRIr86nNFpadcLREDHDgx60KCQ 3912
AdaptivePELE/AdaptivePELE/analysis/compareClustering.py sha256=n3D0GJzqswlDrxmBA8eIyScibEcfK6IZVSiXCUqzWkE 16652
AdaptivePELE/AdaptivePELE/analysis/convertTrajectory.py sha256=6YxZGwCc0QD0AeuPTalvxywgSlIEfwVm7fvWS3rPuJQ 1169
AdaptivePELE/AdaptivePELE/analysis/correctRMSD.py sha256=1R8xtd8mC4NdWGs7DpUbUiViUWLZ3L7Oggwk1YEJ-94 4119
AdaptivePELE/AdaptivePELE/analysis/findfirstbindingevent.py sha256=fQRDQTrfDSbePIT_nuPZbl5CdRk4RrmC9ItarNEknKA 2366
AdaptivePELE/AdaptivePELE/analysis/foldersFirstBindingEvent.py sha256=7vnYOLXDmtL6aT3k-gfzVG_WXcXkNBWApEFIiPDhLLE 3245
AdaptivePELE/AdaptivePELE/analysis/histCM.py sha256=n3ivNKT7-YpfY2u8yhJq5g8Q-Xpksda2tG1HyS99DeU 3319
AdaptivePELE/AdaptivePELE/analysis/makePNGs.py sha256=9Zgzquf7A_p733oyp40T-8roQq-SAWVFQpEZ0GwTo0w 3706
AdaptivePELE/AdaptivePELE/analysis/networkCM.py sha256=uQjdgy-FyySDCV6mfikIXxnLwsmmD9xbM3sGuJbmc-I 2879
AdaptivePELE/AdaptivePELE/analysis/numberOfClusters.py sha256=-rWICIfCaGMgaLnY7cowOtLfIFPZh5yvV1wHIH0iLjc 10753
AdaptivePELE/AdaptivePELE/analysis/pathwayRMSD.py sha256=-fp7yPFVwi6welM1OpgIWDDM9A2yogn5f4adq_drfYA 1199
AdaptivePELE/AdaptivePELE/analysis/plot3DNetwork.py sha256=nVA3ls4ALRfWldVbaEQOU-x-WpNrvLdhch2EvZMKd44 3337
AdaptivePELE/AdaptivePELE/analysis/plotAdaptive.py sha256=GiC_Gs42T5bVZnrMIkpgv-giaYbPC_gWelc5GywJdG4 6141
AdaptivePELE/AdaptivePELE/analysis/plotRMSF.py sha256=9uDXodPLr-FMPmNBHvMRCNa_v518lV2ykM-eNFvQtCo 3627
AdaptivePELE/AdaptivePELE/analysis/plotSpawningClusters.py sha256=RU9R_dJxbhLdPI4bk-ov_U1uAL2FuoonEmi_G5Xg5yA 2499
AdaptivePELE/AdaptivePELE/analysis/splitTrajectory.py sha256=ixBRMe74Ajn7L1APHhrQ7FR717uXdHM720OdXOAmEVQ 2095
AdaptivePELE/AdaptivePELE/analysis/writeClusteringStructures.py sha256=eNIAfDg1Kaw7dMk0WfDHHlmMEo0G8CC3scZRbEEn6O8 1633
AdaptivePELE/AdaptivePELE/analysis/writeNetworkFiles.py sha256=c2seFLNdpt1zAkCMFPmZ3gs95lc8KTq8zB0pQ6k3FTs 3771
AdaptivePELE/AdaptivePELE/analysis/writeTrajToSnapshot.py sha256=UmYxN5xlKZPja4zai5XajphgIjcBcvhrpM0jvqBkh_s 2490
AdaptivePELE/AdaptivePELE/atomset/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
AdaptivePELE/AdaptivePELE/atomset/setup.py sha256=UVqYL0CK4Rq7-s0OJW7g-IVgpP19gr7_aoNd7t1kCLA 532
AdaptivePELE/AdaptivePELE/clustering/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
AdaptivePELE/AdaptivePELE/clustering/clustering.py sha256=bTxC3T0yv4uNPJocQeLRHUbbUWWtnclUPeKNqvyh-9I 67099
AdaptivePELE/AdaptivePELE/clustering/clusteringTypes.py sha256=hb2Gl1utGkFoC9i2xf0LFB4j12F78TXysb-FwJaxb_A 945
AdaptivePELE/AdaptivePELE/clustering/thresholdcalculator.py sha256=qq0_40kDtUCW0Wql0Cn6ClPVibvEIMsHX1FTwafrKnY 5498
AdaptivePELE/AdaptivePELE/clustering/thresholdcalculatortypes.py sha256=fZQUAS3sRk8q8cEo0uvAru9mydQv-3zaTnMq2Ev92Ks 343
AdaptivePELE/AdaptivePELE/constants/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
AdaptivePELE/AdaptivePELE/constants/blockNames.py sha256=ybnmgJMYSz7eEhSEmQtiw_-9jJ2oMWR91qZ9psGbE4U 4315
AdaptivePELE/AdaptivePELE/constants/constants.py sha256=KNb6CjFarSxv83E2bn1K_KZrUcZXHt3_9Nq8EzwiPlY 3078
AdaptivePELE/AdaptivePELE/constants/symmetries.py sha256=-d0Ui7wXYc2WOo2do65gMgifyvO9_eTgtWEL6X5UnmQ 642
AdaptivePELE/AdaptivePELE/freeEnergies/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
AdaptivePELE/AdaptivePELE/freeEnergies/calculateAdaptiveDGiterations.py sha256=hPD6vtHRzAYOO1_P2g4TghpoifTCyHBL6DEqzvt3s2o 2008
AdaptivePELE/AdaptivePELE/freeEnergies/calculateDGiterations.py sha256=HJ0SYq-wLleGUCdR_e-LxFkVnzQOb-zHTB3aVIp4iUE 2462
AdaptivePELE/AdaptivePELE/freeEnergies/checkDetailedBalance.py sha256=hMvG69tijf4fBoSNWxkcXPLJq3qAxdTF69kxdsXfTdk 8192
AdaptivePELE/AdaptivePELE/freeEnergies/cluster.py sha256=9Wp_NUqqF2EOzmksvTjDVxMIEtFoWPHt_vtsJ8qg9TQ 4781
AdaptivePELE/AdaptivePELE/freeEnergies/computeDGGrid.py sha256=Gh9JTUMv7td-7TIVBM2vfxK5L5nc2G2Zl1ZWgWBj6PM 4934
AdaptivePELE/AdaptivePELE/freeEnergies/computeDeltaG.py sha256=Ebli3tK9p0ERg83-AyVj2RGHYQYMhfvVuQTH6nRtYGE 12217
AdaptivePELE/AdaptivePELE/freeEnergies/estimate.py sha256=jgxsOloCrmyAxkzOLwQ0VP_y4Ziys0-hgQN1iofgYJw 7895
AdaptivePELE/AdaptivePELE/freeEnergies/estimateDG.py sha256=BgzvwNPzABU2suYWJx3ChbH5J0CsBls-oXuUtVTn_Bg 12341
AdaptivePELE/AdaptivePELE/freeEnergies/estimateDGAdaptive.py sha256=GFOuLaexv8JDbZ53xo36bTXCMpV4RMGWljkBw67BSDs 2440
AdaptivePELE/AdaptivePELE/freeEnergies/extendTrajectories.py sha256=sO5VtDn0deT55-J5Nx9Tx9CQh3nznDZcnWn7--_tD70 6859
AdaptivePELE/AdaptivePELE/freeEnergies/extractCoords.py sha256=SQOqA0h_-vlTGoYJ-izSHhLst_9klvYaP89OnpL6qGw 20341
AdaptivePELE/AdaptivePELE/freeEnergies/getRepresentativeStructures.py sha256=ESBLBB4Wh5MboDlyRiIENUODZbfz-gTH9ydw2Ok1fVo 3569
AdaptivePELE/AdaptivePELE/freeEnergies/ownBuildMSM.py sha256=BpyNvzA40PvhWWo5lQxLvtiwKggC1G14OakJ5Xnm0o8 1997
AdaptivePELE/AdaptivePELE/freeEnergies/prepareMSMFolders.py sha256=FgJj20l6LrWkPF3xoUjQdaaZw9HQ57EA4mvGgIDudIk 3916
AdaptivePELE/AdaptivePELE/freeEnergies/runMarkovChainModel.py sha256=tQUlpkZuiB01wvM0BZ3xKuhnUIDb7pXr_JoojuEpBNE 8454
AdaptivePELE/AdaptivePELE/freeEnergies/writeExtractedCoordsAsPDB.py sha256=VUlBmHnuPBiFJsfyqvdR-4bBkQZ_bUXqDkRpuoO_Rcs 1013
AdaptivePELE/AdaptivePELE/simulation/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
AdaptivePELE/AdaptivePELE/simulation/simulationTypes.py sha256=n2A6aM-xWO7xurMNp10_QBdupQSmYEuFIoefWt_-qj4 693
AdaptivePELE/AdaptivePELE/simulation/simulationrunner.py sha256=5DH7d7dJeq8tBYojT8hmb2mmKCfN0KNDqYDcctOhBpI 40267
AdaptivePELE/AdaptivePELE/spawning/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
AdaptivePELE/AdaptivePELE/spawning/densitycalculator.py sha256=pRYSIJI7c7tMQgCfUN6xcrXzzxEypPIvXZ48uz1B-cM 5974
AdaptivePELE/AdaptivePELE/spawning/densitycalculatortypes.py sha256=y9CVhMXpt5oWhMy2OR77TjAJ7lUKRTqSKYSKHlLV2v8 516
AdaptivePELE/AdaptivePELE/spawning/spawning.py sha256=YX0nC7-x7ySbHNHfCD4lseKyaW542G_98z0oAKto-TA 44517
AdaptivePELE/AdaptivePELE/spawning/spawningTypes.py sha256=csloTOol-W8jGW8PHN7vpCzyDDFpuDBe5jTQxqhnp4k 1315
AdaptivePELE/AdaptivePELE/tests/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
AdaptivePELE/AdaptivePELE/tests/testAdaptiveSampling.py sha256=xWH4yefmzkYmy60601qDyiovuvTsDv5fl0pwpgD-k7M 10444
AdaptivePELE/AdaptivePELE/tests/testAtomset.py sha256=StEYKdNdP-rME7mf1G6Z_1_BtGYJT7jYXs6-8bqQOUM 29136
AdaptivePELE/AdaptivePELE/tests/testClustering.py sha256=zvT9jvaPrVgAqCKIaKCKeybC0mxgUmDYv2GTZpOqsmQ 5320
AdaptivePELE/AdaptivePELE/tests/testDensityCalculator.py sha256=NjCABcjLzXO3RxTlhx5mIZBBpsb53AjIVkr8EHU6mys 4532
AdaptivePELE/AdaptivePELE/tests/testSpawning.py sha256=7W0ILcIL3Og4745Uj6NvAHalUYyKgq2ZscivhcX5IJo 11966
AdaptivePELE/AdaptivePELE/tests/testThresholdcalculator.py sha256=paHQWFShsHDhQ_RaLl8bwrsCJrY129WS30PWHVYeqHU 3441
AdaptivePELE/AdaptivePELE/utilities/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
AdaptivePELE/AdaptivePELE/utilities/clusteringUtilities.py sha256=IpUFdqUQLFwcdyHPVpP1V5kexgH0J0n7RKLgNbbp7Jk 1734
AdaptivePELE/AdaptivePELE/utilities/utilities.py sha256=YA0mFAhV7ait7C6EBRRho_1QH1aZZNC_rFI_FV8geg8 14428
AdaptivePELE/AdaptivePELE/validator/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
AdaptivePELE/AdaptivePELE/validator/controlFileValidator.py sha256=Ul_gvxHiHVWNkTMNsEnj25p8VenUD8TzpGs-gePIx6o 8985
AdaptivePELE/AdaptivePELE/validator/validatorBlockNames.py sha256=jSotpadqSzeetb41QbX3bV98Uc5HgLqEq5ibDqSdt44 5651
Helpers/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
Helpers/best_structs.py sha256=kEaA2nPJ5exZEoSrUAApseZDr6UFxkaYVSB1mjQ5GrI 5254
Helpers/box.py sha256=Ei-kISSRgRJEP0KKRSiEVLHQtry9XzcBPDj_oZvGanI 6849
Helpers/center_of_mass.py sha256=YdgDlVI4akeE35jMNmHrA8eSSeuKOLEcjWYDuADtBZo 4854
Helpers/check_env_var.py sha256=kBt8xOMy7glfvwyIfTdKGSR7aWf7hrEBFzd1uukOBAg 3356
Helpers/clusterAdaptiveRun.py sha256=S9zvgGffyyLfRJnEAl8rJjH2cQE0_lvydGZlt_hzmNY 4606
Helpers/constraints.py sha256=qBe1aAiCYq22VetlNoPHrj-inTmn0rDosiCk9oy4r6U 4978
Helpers/helpers.py sha256=qbMHvnjBZhyWKgrtIzZuS7jKHS0hXx-oD1kChyAExH0 766
Helpers/missing_residues.py sha256=oJJ4iOX8WSbFzjkF2MegTWW5zcQsuszDVptpLS_3U5w 593
Helpers/msm_analysis.py sha256=Q8ChWEvc8woPJPrbzZ4cDROrtiNC9ffX1dapGkIUKHI 3748
Helpers/pele_env.py sha256=nI57EDkgy0-nnzZdRn3f30f-dJaHkKXLs0WHMKJQJfE 7192
Helpers/simulation.py sha256=qn9FpEpqslm4rHcsHqeLn6tp_GNW-dr_BlJuWlEcDLc 1899
Helpers/system_prep.py sha256=WjjpvT5P3r-gLtDlI6ODU48DcHkAdwmqPOS1qM_FMGY 5408
Helpers/template_builder.py sha256=A4dnVVks67LdUdqYUA5qkf0SDSUz1sV-aR7Md3eNtW0 610
Helpers/tica.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
MSM_PELE-1.1.1.dist-info/DESCRIPTION.rst sha256=uePtvmMGmnf2abp2-3xZP4IsfkClhgZL2dd-gnKHH6o 2932
MSM_PELE-1.1.1.dist-info/METADATA sha256=OSMNsFlniTGH5O-6OVGl_Ee_G9vyRJwhfzY1eid4dzI 3625
MSM_PELE-1.1.1.dist-info/RECORD — —
MSM_PELE-1.1.1.dist-info/WHEEL sha256=8Lm45v9gcYRm70DrgFGVe4WsUtUMi1_0Tso1hqPGMjA 92
MSM_PELE-1.1.1.dist-info/metadata.json sha256=AdwTdHxgwmCN2lrjR-GUb1KVKGm7X7jpbd5Mu4ZFPd4 840
MSM_PELE-1.1.1.dist-info/top_level.txt sha256=a1Ug-wnOuzuLhL-nd2HXnu1RXUhpEWJwmHR4rA9hyc4 37
PPP/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
PPP/adjustments_module.py sha256=H3A5y6XnDgRn6zu4Xk5bZORAd-fi-T7DLMTV48QzDAg 13387
PPP/checks_module.py sha256=RRm4ZaIpsL40hOQ1ncnKi4AwAUXgq9x1DzLeR23h0tk 35570
PPP/coordinates_module.py sha256=D0pz0fblLsN8iE3bmrz8DToqzvbh2kRCOxDYBLRIu80 10371
PPP/enviroment_parameters.py sha256=sXZe3LYo5ZBM15z3cPms8kDfC1F6YJkYMxxNUVM6mQY 101
PPP/geomData.py sha256=REOPpZmy5DraXdlSXTqSNeXkzyt7w4xQNq2xPyxvyv4 31931
PPP/global_processes.py sha256=W87hHQcpMEhDbynCopE58reBkKFxpk9GdoPlBEUfg2o 17054
PPP/global_variables.py sha256=G4U4X1rJxotIgW_m18CdpXMJfDbSgYtboNYpc9yK5a0 113490
PPP/hydrogens_addition.py sha256=qaGb2_c-BSR0NIj-EBB2qGb3VaaNJNAWPG3bOsNRVao 14408
PPP/mut_prep4pele.py sha256=AkdOI71vVxDO4K8jVGpMA24gwi1yoxRCWdXdIMTtzCs 8249
PPP/mutational_module.py sha256=968S9tOX2ULlrLJLjjTgIJwPydXxDW0ECbbCHAs1yDk 13077
PPP/mutations_maps_generation.py sha256=QZYv_snQpdA5pzqmW738vaWquJGS7lf81QliO8XMaJQ 5877
PPP/parameters_help.py sha256=Htcq4_OBuR5AdNPfF3MfhhQGd9uoyr9DVONaXCGl_uk 3978
PPP/program_own_classes.py sha256=eYvlbWvMqNOT0Rw7EGy4Vry5syzCqUfIUq-bKuMulKQ 9573
PPP/read_force_field_parameters.py sha256=_knd4uk8aPCTwowJE_Wb6-Sp8DVHUAWcRQXxVwET-8w 78
PlopRotTemp/PlopRotTemp.py sha256=zNEd8o7XVm2gD6aE4kQYpF3fJQT7Sgf90DwNxenVRqg 118974
PlopRotTemp/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
PlopRotTemp/launcher.py sha256=eDdDOS-9oUOv7DIkNC6vq-dMlDnAmMzf_Ihwv1lNpZA 1407
PlopRotTemp/main.py sha256=ra0Gh6l5JLSbNhTGUHDuNL5gAqCH6Ya5D8OOK0ZNUXs 16009
PlopRotTemp/template/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
PlopRotTemp/template/chargeHandler.py sha256=O-h4sAkBkvmTtb33YoYcQxySVnoVV0Gj_sWoPaRhr8E 1556
PlopRotTemp/template/templateBuilder.py sha256=IvrKj5lDiVlPnoyb7bHnHM34DEdw-MC4hVhRcZNNV78 22943
PlopRotTemp/template/tmp_helpers.py sha256=d8V_doxevf8kCDR3TVMq7_0Qwf7V9EbZRmNIJREU2lI 332

top_level.txt

AdaptivePELE
Helpers
PPP
PlopRotTemp