| Path |
Digest |
Size |
| polyply/__init__.py |
sha256=GNEeBR3lRvf-P_64su_ieYauZi3lmaotrEczBFRFWAI
|
2029 |
| polyply/data/__init__.py |
sha256=xtsZ_60G9x3660Bvq_Ss4JveUnN5NWrNqDnZUsV_WHc
|
586 |
| polyply/data/2016H66/chiral_links.ff |
sha256=kBTyUJoDnLHiJtIIOATMRP5Wg05a1dFcNVsqrFregLk
|
2567 |
| polyply/data/2016H66/citation.bib |
sha256=WrUe6infB48uE_wROSTfT8ytT2HRXzIp5KysIWljhfE
|
819 |
| polyply/data/2016H66/polyether_blocks.ff |
sha256=DK2MZlZinKzEkYM4H2KsefhTeVwNQ4xGR7GGJ5IIzBA
|
718 |
| polyply/data/2016H66/polyether_links.ff |
sha256=ICZqq7NfKFuXac8wjVx_5UzMgIT9L4_lOHs8anzsV_g
|
5264 |
| polyply/data/2016H66/polyether_polyvinyl_links.ff |
sha256=0EGQEXSLwDhMaFF_2B3hRK71n-KrMp6dCaYmo_VsEao
|
4757 |
| polyply/data/2016H66/polyvinyl_blocks.ff |
sha256=Ty_Xv6xm44Kzv-Tnk77MpCr4DskWiwcwe0uoPbvgjAk
|
10410 |
| polyply/data/2016H66/polyvinyl_links.ff |
sha256=vXpiUKbt5T1fQudUwCyascD1D1GS_A0dfLhjyQxQaJ0
|
5461 |
| polyply/data/2016H66/terminal_blocks.ff |
sha256=vNzcPYWR92UPAbOcTxeSMZuZmUIVEza42dkIqneFhkM
|
320 |
| polyply/data/gromos53A6/Hter.ff |
sha256=Ss3T7ymqF_rq4aP5t62a0ZeG2DRChJZaepcUrtk88WI
|
189 |
| polyply/data/gromos53A6/P3HT.gromos.53A6.ff |
sha256=he-uXeuL-HxGqzyJ-I8aJ-JGHm4UIbsmXpHHurSGVKk
|
6644 |
| polyply/data/gromos53A6/citations.bib |
sha256=K9CHLOgkEyvn8VjEUpr4WUPF9MrRoL6JuKwVCmDS3tQ
|
1410 |
| polyply/data/gromos53A6/links.ff |
sha256=zUGQRmui_CmbwvYTUpjYoGfKwJA1rOBNoPwu9CoO7Mw
|
2636 |
| polyply/data/ibi_cgm3/PTMA.cgm3.ibi.ff |
sha256=dMGaYDvpBGGhmGc5Dt1YRY86_McuY1aw06DWo8KISzw
|
2179 |
| polyply/data/ibi_cgm3/citations.bib |
sha256=wU_vDqLYcnZFl89DhEv_Ifik8D-jJKnea-43CPB_eUk
|
718 |
| polyply/data/ibi_gbcg/PTMA.gbno2.ibi.ff |
sha256=UWgdsRyraZCiUSNa_BNpcUThUhbf8zakZampVK-uUT4
|
1919 |
| polyply/data/ibi_gbcg/citations.bib |
sha256=wU_vDqLYcnZFl89DhEv_Ifik8D-jJKnea-43CPB_eUk
|
718 |
| polyply/data/martini2/DNA_M2.ff |
sha256=1_2q1g8HUkrJsgj_SfiqRhL8t_zD1WX47slTXwgfPu8
|
11860 |
| polyply/data/martini2/P3HT.martini.2.itp |
sha256=qsaMjC9sq2OrmMEfex0Og3DSTT0Ec5mmT3dN8J6ctkI
|
2008 |
| polyply/data/martini2/PDADMA.martini.2.itp |
sha256=U85Zv9wsXe23BPZmOQuGZX4jkln9UH9_jZOxqgG0XlY
|
1104 |
| polyply/data/martini2/PE.martini.2.itp |
sha256=sW7AREGZx6C5m_jUG-RCg6Z_pzrSarIIQSNKELg7wK8
|
392 |
| polyply/data/martini2/PEO.martini.2.itp |
sha256=e5MqHsoeuSkAHiUCE0ICaxuEDdFlHDdbknjaUzoSjmY
|
424 |
| polyply/data/martini2/PP.martini.2.itp |
sha256=gSajrQnXB0oWXLPHMh8GLUqk-LNW4yjTqG4PvggH9HM
|
379 |
| polyply/data/martini2/PS.martini.2.itp |
sha256=6dLwr-gofGXNE37j7BgSQvp4Fj56_vP6YrO1iEqJobU
|
1553 |
| polyply/data/martini2/PSS.martini.2.itp |
sha256=P_cHT4VpjdSdqZzTv1AsorQjqb8jrX84R175FzW2D7w
|
1608 |
| polyply/data/martini2/citations.bib |
sha256=xx498Mt0CayHXqvwRdvW00m3KMg67KuJyjJJQBA7IDA
|
3124 |
| polyply/data/martini2/links.ff |
sha256=q_I0_43j_7cGnl6ZwrF7FJsHHkjt79bu4UMgu3bbiZw
|
1411 |
| polyply/data/martini3/P3HT.martini3.ff |
sha256=Hu6XZXY8HiwpXXadUyx2mCnGZqcIWZjYmfCqq8iSENI
|
2068 |
| polyply/data/martini3/PDMS.martini3.ff |
sha256=BeFFX7nWnLuwbFH5jLGm5s4USv-hbsuT4-Qw0vaM-_E
|
2038 |
| polyply/data/martini3/PE.martini3.ff |
sha256=UeL4JpWQj0-0eGptPWloNv1xtT7LJTY7tI6m-3JgrtE
|
725 |
| polyply/data/martini3/PEL_link.ff |
sha256=g-p5pSZ6uH5JAzlP-W8vrxavz3waFsnSQuPhP8gTPRk
|
391 |
| polyply/data/martini3/PEO.martini3.ff |
sha256=INVFqFN9IZrmZCEjLOxEOMRmE5psV88dRCP2olVN58o
|
896 |
| polyply/data/martini3/PMA.martini3.ff |
sha256=eNYqgeIq2XNyZzymuor3dievTAmaed2YQ2Zo3XSiCiQ
|
566 |
| polyply/data/martini3/PMMA.martini3.ff |
sha256=R_o497kc3DkomhacX3YQPX83TBvNyplTWGFTuaU7ULQ
|
571 |
| polyply/data/martini3/PPE.martini3.ff |
sha256=1J-mXI_Q_7QsSutdX7e5NG4KhwA-E4h2V1m89-mc5YQ
|
7283 |
| polyply/data/martini3/PS.martini3.ff |
sha256=gP_01nXJPTZ0pE-WnmnEYsFu4r98aSXCB1SsBMNsb3M
|
1282 |
| polyply/data/martini3/PSS.martini3.ff |
sha256=ow-iDzwgdCJiBGH8O-UaPv4OMGzylxXM4eTsRaH7Kig
|
1500 |
| polyply/data/martini3/PS_PEO_link.ff |
sha256=I6RjYkPIir_N6RDYKh0uGnQstLbNTOtfOsN6plxl2WU
|
236 |
| polyply/data/martini3/PTMA.martini3.ff |
sha256=cNqDwGl3K4kVQMRX562IgmWYJkbqJJyF9i4N3t9BGLo
|
2002 |
| polyply/data/martini3/PVA.martini3.ff |
sha256=3Q9s63_jYYqsIISTKOR-E9XSpUhR_yMMhFSGUwTJRIg
|
331 |
| polyply/data/martini3/aminoacids.ff |
sha256=ztw_YL20UggbJt1B88lmOM6gJQxHaQrhyo4gS6asb3s
|
21481 |
| polyply/data/martini3/cellulose.martini3.ff |
sha256=Fr-RNYVBOoLoL726xdXhXUsHrsJRJipnWzSEx9nFqvw
|
1432 |
| polyply/data/martini3/citations.bib |
sha256=rwLCNg_LJimQlLslkRKu5IOcQopZ6bkBPHplgEbRTdw
|
4430 |
| polyply/data/martini3/dextran.martini3.ff |
sha256=SUJS0FcUxGCFMQpvm27FS7Gd2jUukXGd_BD7s7OP5ZA
|
1876 |
| polyply/data/martini3_beta/PEO.martini.3.itp |
sha256=RjRlPn7payK_VI9ZlQVFJO7Ca1PnxBn3LF7hFOcl6-c
|
433 |
| polyply/data/martini3_beta/citations.bib |
sha256=XjDQ6FZ4dHiVtcDhhUJZf_BryFWqI-Gav6bZECg3n1I
|
757 |
| polyply/data/oplsaaLigParGen/CH3.ff |
sha256=OPdvm-u2WB-jTDVrgRFuPueFI8zz1IoOIK3Vh6oT6cM
|
1734 |
| polyply/data/oplsaaLigParGen/OHter.ff |
sha256=k8MlYh45heoNawgswzmbKF8k-K0JKnh3Ph7JKbWjEwU
|
1237 |
| polyply/data/oplsaaLigParGen/PEO.oplsaa.LigParGen.ff |
sha256=b2ujsNZ8ME1cbzuNQsYXRPPxTk0dKj8jWKOf6sUWAtk
|
1892 |
| polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff |
sha256=-QXGcFI-1l8EbgpxcLiAXOeflhGBDS2MxfeU_k-xL60
|
18584 |
| polyply/data/oplsaaLigParGen/citations.bib |
sha256=7Ikp8p1jS_FP5-eto4tsUNI7o_eCr-sJzldoLLYsXLY
|
1982 |
| polyply/data/oplsaaLigParGen/links.ff |
sha256=os8w-DUuhfwu662l_HV8xTwFUWrNQ5F5ifNYz2frA28
|
8031 |
| polyply/data/oplsaaLigParGen/links_PTMA.ff |
sha256=jeXVP8rfSmfCp9Yjmg9ztfQs8JRI-nkDYnLi1Aoe5Xs
|
12047 |
| polyply/data/parmbsc1/citations.bib |
sha256=3j2m8SuK8mMNt3ZeoHlJVgwopsT2X5va1RxCCuwS700
|
798 |
| polyply/data/parmbsc1/dna_final.ff |
sha256=LcWyMgpjt1JUBoO64RJHnUfI5s551I64B-LRC4GmL4w
|
63766 |
| polyply/src/__init__.py |
sha256=xtsZ_60G9x3660Bvq_Ss4JveUnN5NWrNqDnZUsV_WHc
|
586 |
| polyply/src/annotate_ligands.py |
sha256=c_5Kha7GmfWQNUc-Yb2ed9rp4KqaKRDHArPaMKYGo2Y
|
7949 |
| polyply/src/apply_links.py |
sha256=zzKeODvD1xD9oLWFLAT_ut0iQXZ-Cr2gr_tfyrXqQuw
|
20781 |
| polyply/src/apply_modifications.py |
sha256=f417LphJz9S38ZUidAqkqT09-ceNVPhtnLXkiMB57m4
|
626 |
| polyply/src/backmap.py |
sha256=6u4hoZdfYVtcPGal6vume-WGrSmG4_2bkTBnTxhlZAc
|
7838 |
| polyply/src/build_file_parser.py |
sha256=0ZSyi6tzrlrSu-89drH3jC7mIUBCtOdQwKrxKo3JtQs
|
11907 |
| polyply/src/build_system.py |
sha256=VgVT3xCm-R5HCnfINOFLxbtFutOPCNY9-r_xaxQwN34
|
8862 |
| polyply/src/check_residue_equivalence.py |
sha256=16wAdD_Ts_O4nSzQD6bTq77whu35OKAwH_aZda3xOGc
|
1865 |
| polyply/src/ff_parser_sub.py |
sha256=onlPkoEwiKeQVzxJO0hKmOvyx85ggMFT7hovBgRQsXE
|
3378 |
| polyply/src/gen_coords.py |
sha256=Ht7-PlLGe2FW0rEgzoPTUr7RxGSarcOEB8im1I0XFs4
|
11338 |
| polyply/src/gen_dna.py |
sha256=5mEYeud3PAyGs0UMKlHCGdhxy5rcHZjf9r8x0dXObiM
|
4127 |
| polyply/src/gen_itp.py |
sha256=4M4fmMJJ0f5VC2HdZwDq-QUvOX9v5XUHn8LRGPCkfx4
|
5275 |
| polyply/src/gen_seq.py |
sha256=n44nQzyN0SLEAo8P-5EwXkNq8wxz56rXb4veEjvNfZ0
|
12701 |
| polyply/src/generate_templates.py |
sha256=-hO1hvy0PBRtjkm6tXr3ga9wQiwJm6wJQyaVvT1JPVo
|
12880 |
| polyply/src/graph_utils.py |
sha256=Tr_8V-JmfqZF-9Icfh2U8pciA3FnVGEXv0QLj3HS1xs
|
7239 |
| polyply/src/linalg_functions.py |
sha256=KDtUZxAd6s7aSjA3hKgB9xGUvcTE7Q_eRKT89TFXhds
|
7011 |
| polyply/src/load_library.py |
sha256=1ZoD--sMEDDSbXLpNYpZIjH3B2FNQxaP4C7xlYKRht0
|
4893 |
| polyply/src/logging.py |
sha256=5UgtfauhcC8RSClE9WqA4FJFplBBFRL4sovByfp4lTo
|
1039 |
| polyply/src/map_to_molecule.py |
sha256=OP5KnrSYieB9hepR1QHYcCkKvVs-YlSMemnThMqEzwM
|
14798 |
| polyply/src/meta_molecule.py |
sha256=1ybocWWCHywo3WOIS6gub9lTQoVckvgxFUkss-UXheo
|
12749 |
| polyply/src/minimizer.py |
sha256=LKGJI0RNNn_FZaVVEoS4IVuyXsFjXgBbYCfJRwofcmY
|
7073 |
| polyply/src/nonbond_engine.py |
sha256=GQNkQkD4a-FcaA53wvOoz4DcnSfPGWBilQ7nBvNE-Dk
|
16481 |
| polyply/src/persistence.py |
sha256=gRSD0GppoieIsxbE7DbyTK_jN8grOEtcQDr2QPEB818
|
7763 |
| polyply/src/polyply_parser.py |
sha256=61nBsSkgSW70-X5sii6QJAKwTAGEXl5cM1y4ikMtYTw
|
7025 |
| polyply/src/processor.py |
sha256=J10ks1Po2rz-swUQXBOcisLsWS4fCDhZHBffit90M7k
|
1530 |
| polyply/src/random_walk.py |
sha256=QDjktmiBOveSe3AojPKWM8CwZiQOAgdDoGNA4zEp-fY
|
14862 |
| polyply/src/restraints.py |
sha256=yuZ1sZXxzbY2Ge-uTp94wKqreKeI8R2oLpAtQechONY
|
5190 |
| polyply/src/simple_seq_parsers.py |
sha256=Jiu5kSA517jKi5SaBBKWLtMdd89kKJHDr3NEbV7115w
|
10528 |
| polyply/src/top_parser.py |
sha256=B0DZfmmbjQ-JmYQFuYbs2wkTXfFV4gHMRxD_STaTfX4
|
19728 |
| polyply/src/topology.py |
sha256=N1-11kTpdRGzBBLaI2nJbPSVI9df_Lc6bblbvJaCOAo
|
19977 |
| polyply/src/virtual_site_builder.py |
sha256=u9XoalSA869_LKZUrA8HZgPWexg4Q-ldlWcwl0w3Kso
|
5599 |
| polyply/tests/__init__.py |
sha256=xtsZ_60G9x3660Bvq_Ss4JveUnN5NWrNqDnZUsV_WHc
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586 |
| polyply/tests/example_fixtures.py |
sha256=oaD7Wqw2AcsmbJNGJCfCSZIVVPaAuso_GSNRMHxlRzU
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3123 |
| polyply/tests/test_annotate_lingads.py |
sha256=KToyr0oxaNtBShs3pHHOpMUTC6sPG9vXrIUi0NISih8
|
10424 |
| polyply/tests/test_apply_links.py |
sha256=zXK7KazOiYg6MRwFnPPrZay8RNRv5oM9IQ71PIhdJgA
|
29508 |
| polyply/tests/test_backmap.py |
sha256=FWrM2R1xdYDQY3fYUGSzOSAOcH1PYlCDK0OIoxtH7XM
|
2842 |
| polyply/tests/test_build_file_parser.py |
sha256=hg_7DRdVLvFVWs1UNUm-3dxr-tFRZH0jyi7I9T1ug0g
|
13629 |
| polyply/tests/test_build_system.py |
sha256=b_93zjJVvExh8s5bKx1K4TL6e3SKHhUfhMVIks1jsiI
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6909 |
| polyply/tests/test_ff_parser.py |
sha256=dr2LkqZ-t3WSHU-0CM2zsd65SAdILfZFu5s7HjF6lJE
|
1969 |
| polyply/tests/test_gen_coords.py |
sha256=9OnRngms1PTQaadsFba8-D5S7gR5ESm5U7_32qcha-M
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3156 |
| polyply/tests/test_gen_coords_logic.py |
sha256=35f4pTtP7CKDMnTNxf-3LL_I3vHJJFwSNWmnYL_R1X0
|
6461 |
| polyply/tests/test_gen_dna.py |
sha256=8S3D3A52eactUVcyRQEDuL9bHUCW9zX-TQBoM8b3I64
|
3426 |
| polyply/tests/test_gen_params.py |
sha256=7smH6p15DtpeGr_kHZDHd0MW6UUOBoLkhttsh11w8wQ
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5447 |
| polyply/tests/test_gen_seq.py |
sha256=giQ2GNwevo3Sh2QPBSkfFvwKMrWjEp34FCF0Uh4N0xU
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8000 |
| polyply/tests/test_generate_templates.py |
sha256=BD_JdVW64cXvfvZoxrZQgrHr4BtX3H80QPoim5LhaaM
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9520 |
| polyply/tests/test_graph_utils.py |
sha256=w6ogABJJpuEWniI9uICZgSd_GX8EC3FaqsnEGDjJj2I
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3432 |
| polyply/tests/test_itp_files.py |
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15757 |
| polyply/tests/test_lib_files.py |
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8525 |
| polyply/tests/test_linalg.py |
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5180 |
| polyply/tests/test_load_library.py |
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3034 |
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1805 |
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16131 |
| polyply/tests/test_meta_molecule.py |
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9387 |
| polyply/tests/test_nb_engine.py |
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10998 |
| polyply/tests/test_optimize_geometry.py |
sha256=AgePrPL_-fXyctXDoyQYa6JTKvTLQOiwlL8_3M6xsBM
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11479 |
| polyply/tests/test_persistence.py |
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11766 |
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6618 |
| polyply/tests/test_random_walk.py |
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13572 |
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6003 |
| polyply/tests/test_restraints.py |
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2470 |
| polyply/tests/test_simple_seq_parsers.py |
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|
5539 |
| polyply/tests/test_top_parser.py |
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14543 |
| polyply/tests/test_topology.py |
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26364 |
| polyply/tests/test_vs_builder.py |
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3562 |
| polyply/tests/test_data/ff/aminoacids.ff |
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|
21928 |
| polyply/tests/test_data/ff/unknown_file.txt |
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|
0 |
| polyply/tests/test_data/gen_params/input/P3HT.martini.2.itp |
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|
2558 |
| polyply/tests/test_data/gen_params/input/PEO.martini.3.itp |
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982 |
| polyply/tests/test_data/gen_params/input/PPI.ff |
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1283 |
| polyply/tests/test_data/gen_params/input/PPI.json |
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1296 |
| polyply/tests/test_data/gen_params/input/PS.json |
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|
1244 |
| polyply/tests/test_data/gen_params/input/PS.martini.2.itp |
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2121 |
| polyply/tests/test_data/gen_params/input/removal.ff |
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|
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