| Path |
Digest |
Size |
| automol/__init__.py |
sha256=NboBKS3FZyyeGi-bMdzv5i_iClvTvTugdJjJvllp6q4
|
2703 |
| automol/amchi/__init__.py |
sha256=6FX7137gDbptdcg3g84AGiVC4RHwXDvkWfBCOYOUpLw
|
6148 |
| automol/amchi/_assess.py |
sha256=5pBupMsLLiPlWxCB5MrvbputwGc0VFydZmpnSXFCkTo
|
602 |
| automol/amchi/_conv.py |
sha256=D8yHqpo8j8v9IusXpVUiBpyupcE0fGvp163DNLkc5FI
|
10813 |
| automol/amchi/_draw.py |
sha256=qJ3GEKxyGSz4pPUfJ3snO70KQa62gZhBnKUNEGR2kAY
|
812 |
| automol/amchi/base/__init__.py |
sha256=jLvv1txMLB1WS3uXybaRnu0X8dglqEn03oeuyP7MCJ8
|
4677 |
| automol/amchi/base/_core.py |
sha256=s4n8QtPwznEjpmBd0pIMgA1c6NhZlBytCG6Nol1XgmU
|
43027 |
| automol/chi/__init__.py |
sha256=atWVqv5O1h9-jEWPXFLn9qcb08L77Irgu--6o_c3bbs
|
6488 |
| automol/chi/_conv.py |
sha256=vl79CdNb363oSfyidScnEviTsY9bEViDlymg11TrOTo
|
8287 |
| automol/chi/base/__init__.py |
sha256=VdrlXsXT4_ug6fGTNuDV3v2_dvsSg7L9Idks9niqVT8
|
3163 |
| automol/chi/base/_core.py |
sha256=J_5pb-WeUlVt0vMuXRO2wWcal8zkls4hRVknmVKRMqk
|
7630 |
| automol/combine.py |
sha256=8quXSg5R99QDqmjRabWDmbrgqzS86u0ISu0EN4NX--o
|
2394 |
| automol/embed/__init__.py |
sha256=INmxjjSPxVnr2__lVn_eS8RJ6206PY6Qu654kX1achs
|
3340 |
| automol/embed/_cleanup.py |
sha256=UqZB1WxlsABzf6jJ_6oXNt_82IvunA-fKCJg2jsi264
|
16343 |
| automol/embed/_dgeom.py |
sha256=EhfsuyaUxAUmLmfR-AIZuCFvyppnmez6ABM_2AyNY4w
|
6930 |
| automol/embed/_findif.py |
sha256=zEx-W9Di9RpvL-R3GtLR2_pB2_ra7M3UthrQVP_-Gbw
|
1344 |
| automol/error.py |
sha256=j1ws7fGxeqMVmb6XCia7KeweXYEKkrQlJKUf1SZFBlU
|
275 |
| automol/etrans/__init__.py |
sha256=nWiAzcPjfFRjVZa8exmLvJ8db0SAtIUBfWQXl90wgwM
|
267 |
| automol/etrans/_fxn.py |
sha256=wdDCeLKVj3JNyvg-8zBKgZS8p0A0Ds-fIgvSQ3vOXE8
|
1306 |
| automol/etrans/_par.py |
sha256=cpuC30h67nRwPvgkJEjtHG-RdPqYXa4ib9ESQhkrQaI
|
6510 |
| automol/etrans/combine.py |
sha256=yv8j5ssaBQdsrLOhSDudIq2B3n0GhoOHKyYXm1tR2kQ
|
953 |
| automol/etrans/estimate.py |
sha256=GYALG-iVbMFJV-mF1Z5M-zlQUfyw_P2iHGhqZPBKH9k
|
12269 |
| automol/extern/__init__.py |
sha256=sDeTKHeD5GAVMn7CxNvU_KR1lwE17wEAAvzhzgfejdk
|
56 |
| automol/extern/molfile.py |
sha256=thEqIcw6Yx1EGnxLSM6FFwoPab9wq0YslEWqTS0mWYA
|
4884 |
| automol/extern/py3dmol_.py |
sha256=aAjeUV2itlglInKFr0nS20w87qjv8xaSfecAXwl7rJc
|
2330 |
| automol/extern/rdkit_.py |
sha256=DPQVe819qv9i2vUY3Gk2WoyRzVq1FK1emJ5UTiQ1trM
|
12859 |
| automol/formula/__init__.py |
sha256=HJ_9Fui-PTuw9VOfkNj08lhKN1xXZJ6wX1ANUtTcnWA
|
1102 |
| automol/formula/_formula.py |
sha256=pqWzYzlC43CCrBjttHXH9cxessxMYm9ATPl6tIgCgFk
|
7269 |
| automol/formula/reac.py |
sha256=bS4hok-qO4JoejyZGXNYdSmPf6H6pn56k9yTuwauFsU
|
1447 |
| automol/geom/__init__.py |
sha256=dgMKIM9VGDl3viLJ_qX-cs0dllxNZBMgJfylxphNb-4
|
8469 |
| automol/geom/_align.py |
sha256=9SDgOgJ26Um44fCej0-nXzrIIx6jdp7rg-4dISs3vZg
|
2046 |
| automol/geom/_conv.py |
sha256=tJgyyG4EptEjdMiFfp-dXy1s3GFjTltRnPpb6TjBotw
|
30544 |
| automol/geom/_extra.py |
sha256=Ay9JDVFDWX9gPCmdWNbowi_e6nrFI87xKGvpRbzBIuE
|
10968 |
| automol/geom/_pyx2z.py |
sha256=SnNqhLLdG3BL6uF0_oCcmiKo4z4Ig4z8kxdNmHnmdfw
|
3448 |
| automol/geom/_ring.py |
sha256=jlfKI_vhJudqHisKY-NIlvjvN9T9_O_X6l_DgqZ-TX0
|
2096 |
| automol/geom/base/__init__.py |
sha256=lZMmtc5nMmfkknY-NW3VUg-SEu__17UXfU3tJJKNJic
|
5289 |
| automol/geom/base/_comp.py |
sha256=PZEsK1xEoSipyJtHJpqJhG6N2M-f_6qNDYldsdMFZoA
|
6859 |
| automol/geom/base/_core.py |
sha256=IY0KfhGF8tFzYmeaBJxFHRPcvD9mgBv7q_JtcuseEmw
|
34175 |
| automol/graph/_0embed.py |
sha256=BqIFmNXCHnNla0_PkwEBEKpwpEJVx4JnuoXy6r2Vnyc
|
30667 |
| automol/graph/_1conv.py |
sha256=1jgPbFCTsJikIWUkqKmImhCF6PoK3AR8gQMAU8daBbY
|
21535 |
| automol/graph/__init__.py |
sha256=CUqSzYUGRoZpTuKxVMaqoQofJMVtSR78tn_FkJrp7Z8
|
24420 |
| automol/graph/base/__init__.py |
sha256=eeH3iOpedDWdvW81P9QL8KD_jRk3XPkYVTnJQa-8lp8
|
24272 |
| automol/graph/base/_algo.py |
sha256=VQFaYv0UPNphBkalVnKTZCPn8rqD2ARl3ToCibYrklk
|
33670 |
| automol/graph/base/_amchi.py |
sha256=DyIgCojbNQaNe8OOiYnbaDUhPNUZDJngqybAY-7R7xM
|
16106 |
| automol/graph/base/_canon.py |
sha256=u2OirCY9k7K-B_GJx6AonyLN3ISAjOsPzMH9kAM0u_M
|
51194 |
| automol/graph/base/_core.py |
sha256=MhJdgj2hFNSotoWxDYKtX5AHZ8rDK2EyQrofm7YzJFU
|
92036 |
| automol/graph/base/_func_group.py |
sha256=79cMad5EWabc_Ig3-UbC_HNigwu6bx1QltOkwLlWx0A
|
27245 |
| automol/graph/base/_geom.py |
sha256=BdwynXLhpYOhA1_WTMK_cLavc0Gw2tIRcQ_DCfoDEd4
|
20942 |
| automol/graph/base/_heur.py |
sha256=qIONkoUme4KJ_fB-YMnHuKFUw4tgVYQALn7iloezQME
|
7669 |
| automol/graph/base/_kekule.py |
sha256=rS8xZ8AnBQ4H3b_UBOv5Xs_SwiWJLt2nYV6ZNxEQeno
|
35091 |
| automol/graph/base/_networkx.py |
sha256=YKFC1GMy08sVlRT9kHJwMMQBU6hn77G9zaItxQ8_9Ag
|
3325 |
| automol/graph/base/_smiles.py |
sha256=7y2afbHn8SCNYZlLkY4ZgtEEwneiLyyp0-KP5hfKMq0
|
22485 |
| automol/graph/base/_stereo.py |
sha256=pY0kEaf0FStolHLvrzi8LO2Q6HFW2tyIkVPVHwX-GnA
|
5382 |
| automol/graph/base/ts.py |
sha256=T37SMXs8I693TsWLxBkwJXrrscQY0DGUISZuypT91bQ
|
19244 |
| automol/graph/vmat.py |
sha256=tji7vglfpNnbpHBDBgiw4SZHLZad3acB182rQ6WLjIA
|
18749 |
| automol/graph/zmat.py |
sha256=5XmAB3dxr4wcUrbD98zqnzFDUR8K2IpNIg-ga25quEQ
|
8740 |
| automol/inchi/__init__.py |
sha256=AvN8bEx77QZnUWdo5Kvg8hPJUr0ttBC268PYht-ahYM
|
3945 |
| automol/inchi/_assess.py |
sha256=rdlw7qS18EZGB59JVMk0LgmqbP31s3jxiLpEQ6Vtfsg
|
603 |
| automol/inchi/_conv.py |
sha256=iIdg1TicydBxbCZ9VKdrrziMC_A6z_-2Krp8YUypJ9A
|
6514 |
| automol/inchi/_draw.py |
sha256=aho2nNFoagkEYBKN1yas6-hqVoJErCpX5BuR2UpcW2E
|
690 |
| automol/inchi/base/__init__.py |
sha256=2qDH6QxRfnpbTaQ-KEPqAC9H9V0h7tHXbGi88vqTg2M
|
2687 |
| automol/inchi/base/_core.py |
sha256=_rOxFNTebfIRfaM2ybkGSxO4QtLKumq5yimdW8ZIdKg
|
13656 |
| automol/inchi_key.py |
sha256=RT2r5F30jzq96S4SC28GhS3X2rMrFdxkCFKGtRSwGRQ
|
1864 |
| automol/mult/__init__.py |
sha256=j1Q-cA4HJyumccxiGyRKepG2tJG9hfmelckTE2eKKG0
|
138 |
| automol/mult/_mult.py |
sha256=j5sWaeshtbhztttqBOK8PT05XrK_8O1MJtjmplHxVR8
|
311 |
| automol/mult/ts.py |
sha256=gin-TKbOUXzt5gAy4Debf7feZ8B81pPCXJo1LEGN9ng
|
1740 |
| automol/par.py |
sha256=w9M5Bw3wwTAyKSJvBY-mGDy1ibuYxPC45yqAuPjaMRo
|
7875 |
| automol/pot/__init__.py |
sha256=t-EhNK6zFlKt9Irts0WM6w8oopwiCWK2ZXGNoeVjU64
|
1412 |
| automol/pot/_fit.py |
sha256=vln6QD0aKqJW1sA2k6IpkBcMCVbqbyC3nddHrNfLVPw
|
8019 |
| automol/pot/_intmol.py |
sha256=_C2REodGoQHjdwxISTGG67BEjIfSjovsVsAqvlhLE0c
|
5606 |
| automol/pot/_lib.py |
sha256=orojI4MkziUnay_hbtvha4BfKDGHQnNi6v85a68tbM4
|
940 |
| automol/pot/_pot.py |
sha256=TlRYImcF0bDq2-DFa9DDwsVKm9uYPR2M4Nk0CqURcsw
|
5899 |
| automol/pot/_read.py |
sha256=qKYObGcLCXlronM0M_0ZWBzd51tPeBwn9FlS8twzwMs
|
6231 |
| automol/prop/__init__.py |
sha256=A8ounL3DAnIY-qRWB2dHVwwge-GL0n6gtnvhII8SqrY
|
279 |
| automol/prop/_wfn.py |
sha256=dbi3YzJ2mnpxK0Fdzk6ZlXV51hgIFC2_QddPmPw-OPM
|
1049 |
| automol/prop/freq.py |
sha256=D0Mu_WoaX8uAje1Ru4HFP4hVcEB80QD_zpKAoCq7REQ
|
4405 |
| automol/reac/_0core.py |
sha256=hGFClAEPhdO4kv81T8xTXdaRjkAiHHvLnwVUSdFp3hY
|
30614 |
| automol/reac/_1util.py |
sha256=XrHhHhHO4SPfvU-DuWWn7PI04xuG9AdjKaFtXWNwZFo
|
9554 |
| automol/reac/_2stereo.py |
sha256=IVsEoNQZbvTcw0kSAqzBXGGM9sQxuYCc3hzW-g-RlwI
|
4727 |
| automol/reac/_3find.py |
sha256=tjYBuV3R7XBZ9zPuPcq3pGYiLYQEP6gLtYK-UsFv3J4
|
35095 |
| automol/reac/_4geom.py |
sha256=rwK1cUzDGqi51SJT9Hw-LwPX3CL01gX2nAN5pHFDF-4
|
1088 |
| automol/reac/_5zmat.py |
sha256=rnd3SX5O3rIunsDf2jXbqb14YFa7jFsUAwBLk1E93i0
|
13623 |
| automol/reac/_6rot.py |
sha256=VAdJ16sM2ncVeG-hiRtWz17BKeQOz4erqT5_hU1vAG4
|
5224 |
| automol/reac/_7conv.py |
sha256=TTLy24WPl7k22o-o4o-PWMK1I3lCTDysXiWRGEj90Y8
|
11337 |
| automol/reac/__init__.py |
sha256=BjzBD9k0sH44LLgVnF7W8QS8-ehPqmynlHvq8NdzX80
|
7096 |
| automol/reac/_comp.py |
sha256=NsUGyj5aYozaMVAJgRdFZCwX7jkeI9Q_KFrk0-OAPmg
|
6124 |
| automol/reac/_enum.py |
sha256=YekqtpZJRtNz1mDFfNFykeFIhNQ1czYJZ2c9GDy55GM
|
26412 |
| automol/reac/_instab.py |
sha256=_xaBDDjgK6x-lvoSbSSM0lLJ_-Sgng_1CBiG_S1_1Jw
|
3121 |
| automol/reac/_pst.py |
sha256=BENNzYlCL7AVxDoi9oQEa8bl7FocCfCwmk6PjSsnRFo
|
1650 |
| automol/reac/_scan.py |
sha256=gof6fDMSkpDSto0GFmTOXdJ7ocBnInMU8F6iUcX4bgk
|
18371 |
| automol/reac/_tunnel.py |
sha256=DyeeTT5jJns6m8tYDItGSn23HSLXTdQk0vTurtu5a2g
|
2401 |
| automol/reac/tunnel.py |
sha256=iUVCdMmGPQ2J0khlrh03ceWvYMst7Y1LXP35rv45lWc
|
2339 |
| automol/rotor/__init__.py |
sha256=XRX-q7MpMBr38zWrVUwnwNAMIX_J8wgMWmVsPXZ1iAk
|
1344 |
| automol/rotor/_name.py |
sha256=yf6dJhxnwcvTUP8P16IdptKvbM_UHC7XMMR88TPTdCE
|
2632 |
| automol/rotor/_rotor.py |
sha256=KMy6r8tcTuhzY3suIdLImdv1Dl_xi84TkhkFPYaWcE0
|
5630 |
| automol/rotor/_tors.py |
sha256=j73v6qX9CqOjoBh17B1h_ZxRvm3W1vTj3ktzNKA4vUk
|
5565 |
| automol/rotor/_util.py |
sha256=9nKbn9vD7m_Ze8TkNzb7kqSJnZ4Jt-2AwQPYs2VsH-4
|
257 |
| automol/smiles/__init__.py |
sha256=C0mvnLgN0rw3W0N-_dAe6qaR6TTekB5RIluN5RU4yTo
|
2259 |
| automol/smiles/_conv.py |
sha256=bdThiQ5s1nbEi30LTLjUNHiUfK4Aw3-R02zMUQrToU8
|
9112 |
| automol/smiles/base/__init__.py |
sha256=j0jIkVXlciTktUerwnRoobt_tFUCTi18al5u9hb5RnE
|
1151 |
| automol/smiles/base/_core.py |
sha256=3qsozB7MLgpUqgJBbwbD-Jwp1tkQI0TfT1mplTWMCgI
|
17204 |
| automol/symm.py |
sha256=nMsiiydZ1V17oRNJh4TEgdX60jjxMse2rjek78gPM_g
|
10277 |
| automol/tests/__tunnel.py |
sha256=IywsVuZd4B5p-hOCPHjskriIGvwyEwd3L0b10yAoFnM
|
1694 |
| automol/tests/data/badspecies.csv |
sha256=g_aIw6eyoe00KFMEtiWb7JyFluBinVPFZVrTqFfs6Do
|
29834 |
| automol/tests/data/c3h7oh.tors |
sha256=YuAq6vB1j6XvdnFF2HD0mGXpR8s50EprQT9j2HOve7s
|
250 |
| automol/tests/data/ch4_h.cubic |
sha256=h1Lwgtugt9sE38AYuuglBgRQsPsLO2KVw9hH6OrVMJo
|
10461 |
| automol/tests/data/ch4_h.cubic_submat |
sha256=ECHW_lKPlVm_1ZYJIqAUDco2oBxlJ5sS2QrU9NzZjAg
|
13836 |
| automol/tests/data/ch4_h.quartic |
sha256=IfNOSM5q9IQhpLCrfiI4bjKdMMIdL1okwWdBRwh8iJo
|
33423 |
| automol/tests/data/ch4_h.quartic_submat |
sha256=-Fq1NWCn0MJuD7_eE-piqKYz4j5xNI8-WJqDql-yH3s
|
166116 |
| automol/tests/data/freqs |
sha256=64sq1gNAegcwcFLn7uVbK19tbDO2auZQ_iLsYfu6uRU
|
108 |
| automol/tests/data/heptane_inchis_no_stereo.txt |
sha256=7itJN3MWprlybwjabS9CM-tymYIQxY4IVyG9L0tBa-0
|
58454 |
| automol/tests/data/heptane_inchis_with_stereo.txt |
sha256=tKkCSbFdzX2IaMlwjPYDb-j0J9F8J5eMv_6kK3gYLAQ
|
43581 |
| automol/tests/data/mat.dat |
sha256=mwmv7dZqi9ckNh-EWo6yNtW4LKG00Fj4rFfMg_61EoA
|
149 |
| automol/tests/data/vec.dat |
sha256=4JTaG62uinlFVZo16LqZkLjFr4G_K04dxnrJNkxFWpM
|
49 |
| automol/tests/old_test_reac1.py |
sha256=ISnetF6eigzMZncTOoUZiQfTKyuHqco3yElgd_5G6Pg
|
2170 |
| automol/tests/script.py |
sha256=c3MuOw2PdeSqvfCPlJv22tgYEwlb2WZNp4W6z-SzCOA
|
147 |
| automol/tests/test_act_space.py |
sha256=L0yrkJBHLNELQ0ct6PT2z-lcsc_U8ZNVmEaKUPvgqBM
|
268 |
| automol/tests/test_amchi.py |
sha256=Z3CGVJfPaPyzXE0IvkF85KIkYfyB3eCW4bYnOvwQ14A
|
9729 |
| automol/tests/test_cart.py |
sha256=vCcIjUvIXnt9-sy9_snLLKkLhzkhn41YeIQjjYXDUjc
|
5152 |
| automol/tests/test_chi.py |
sha256=u6cjrrfysyiigL4L_uMooHI9CV_HYWMApQS6bZW8_0Y
|
14341 |
| automol/tests/test_combine.py |
sha256=i-S8EczXjmSJdVFrNFuppYzVKNigpvlU9L-ynjdnrLU
|
4895 |
| automol/tests/test_comp.py |
sha256=f1OyVZPZ3k52DjndlkS7zM1Q-Bw_IkD-DQrfVHt2OtA
|
3821 |
| automol/tests/test_convert.py |
sha256=4HE6HZp_QSP3dGNvXvfHx651tRAWYtLKBW3-SNGGbgs
|
16818 |
| automol/tests/test_dict.py |
sha256=VYsfLqgmuDHmLQhgi8ex4kQ4xOcU8uS9DzKSZT_N6zU
|
5067 |
| automol/tests/test_etrans.py |
sha256=92icHRCbr5V8VLI8_F-AVbq9V5sayePqrYgrqQMoxB8
|
7409 |
| automol/tests/test_formula.py |
sha256=zgSU6CGgvwvYwUI1OJoteUtUwiwUVnONYSMNgGtoCn0
|
1239 |
| automol/tests/test_func_group.py |
sha256=eogGanOVsWF8NjxXveI6Xup9FzikZLBzAVnML_tCxbg
|
6735 |
| automol/tests/test_geom.py |
sha256=fK3QygN2gUYPJG8ZclO_OmOSDBM-G7bfF66d3Dsi6DQ
|
31765 |
| automol/tests/test_graph.py |
sha256=sXzuWfkwGY_fXeG7Tb8uMCJsu7898bq7Hj8nEJyUtC4
|
67863 |
| automol/tests/test_graph_ts.py |
sha256=bdfgyC4cf4zWelMM0awExmeScenpkmBBGkphnZDKqe0
|
21531 |
| automol/tests/test_inchi.py |
sha256=egWrxt_Rsqa0VPZtp7Nlgu9-JEfZPRZKIWov-23JOXk
|
9662 |
| automol/tests/test_inchi_key.py |
sha256=7gj-zlZXdoY1U2zMs33ukfuoaQ9lfAztqoThoYhFgHM
|
1822 |
| automol/tests/test_instab.py |
sha256=iYYHARzYKxoshIpyrzy3_xufTZrJ0edyZkrqODrAQ7s
|
14570 |
| automol/tests/test_pot.py |
sha256=ahuctm0TVHuYEVL9G6WYPgfSa7LRZ5-RME70p56bxLo
|
10868 |
| automol/tests/test_prop.py |
sha256=M2W2GAN2wRz5vQR_IJKkZpaerPMZtOcihtDVr_cZQp0
|
4112 |
| automol/tests/test_pst.py |
sha256=plvMDcJhMxoq-_oTOmDGK-k6TKxtV2IXPN_BUWLkTpI
|
448 |
| automol/tests/test_rclass.py |
sha256=qsvTKHUlzYL5JY1T2BqLl2E4W0DgJI_sSRmrwq2t2_M
|
3758 |
| automol/tests/test_reac.py |
sha256=qTddFhK3hZ8lgBcajDEeWN8O3el9Plwa8UYrt4kJ-3Y
|
13044 |
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