Wheelodex » Projects » rdmc

rdmc

View on PyPI — Reverse Dependencies (0)

0.1.1 RDMC-0.1.1-py3-none-any.whl

Wheel Details

Project: rdmc
Version: 0.1.1
Filename: RDMC-0.1.1-py3-none-any.whl
Download: [link]
Size: 230581
MD5: 970a32aa7c4257ff553f88a01b40b4c9
SHA256: 7e8e4be763480bac908c16844da26e8ce6e8e81184976d68fe97b57ce281d550
Uploaded: 2023-11-06 17:06:19 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: RDMC
Version: 0.1.1
Summary: A light-weight software package with expertise in handling Reaction Data and Molecular (including transitions states) Conformers.
Author: Xiaorui Dong, Lagnajit Pattanaik, Shih-Cheng Li, Kevin Spiekermann, Hao-Wei Pang, and William H. Green
Author-Email: xiaorui[at]mit.com
Home-Page: https://github.com/xiaoruiDong/RDMC
License: MIT License
Keywords: chemistry,RDKit,molecule,conformer,reaction,cheminformatics
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Chemistry
Platform: Any.
Requires-Python: >=3.6
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: pandas
Requires-Dist: rdkit (>=2021.03.1)
Requires-Dist: openbabel-wheel (>=3.1.1)
Requires-Dist: networkx
Requires-Dist: py3Dmol
Requires-Dist: ase
Requires-Dist: matplotlib
Requires-Dist: cclib
Requires-Dist: ipywidgets
Description-Content-Type: text/markdown
License-File: LICENSE.md
[Description omitted; length: 1681 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.41.3)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
rdmc/__init__.py sha256=bzDSYoHdAVofZXcCv9WvTWiK9mr5rqkNVU8z7wb2jtU 160
rdmc/conf.py sha256=mZ84E5dOqafIMgNt2-VHxUCev6TPM0c3sL3Eqj8CsXE 40713
rdmc/featurizer.py sha256=X--QWWIJqPAddaYjaY1UUq5BNsiHhHTKeGqJAUUuwkU 2387
rdmc/fix.py sha256=CCX20vlRF6Z8ic47FQvosotK9pzGkDc1BfpuOdBisXU 16722
rdmc/forcefield.py sha256=_ODT7bkHEMogPROMax98XDhw9Wf52DwMwTIVcOtIQAI 35388
rdmc/mol.py sha256=4TeeZHRfRpSvWe852tYVfQhP6_3V0WEJEcNOgJ26YHU 85599
rdmc/mol_compare.py sha256=01w38mpV_DWoIW8B6lLpQQY8k9nF5qf8IJoqordv7HM 8138
rdmc/plotter.py sha256=OkabRlpbEj_ONmmUkUX5t6Mc__Xi1Cfn9KuIJU4ZLjA 3215
rdmc/reaction.py sha256=4hV5SDYVCpoRaFukhegYltDsI36joW5zQs-_fjtWP_A 18614
rdmc/ts.py sha256=gxxCil6ecekY4m9AJF3jxsz1HRiXw0fIAgUgjBN6wXU 16410
rdmc/utils.py sha256=lepbeKtJhb_kUd0AkTGOjP5ChxGrTIG4Lx-9sFCMD08 29497
rdmc/view.py sha256=DdzbvqmRbyERQWgDzPusQM4jQdw914Bu8UJjXFXQlg4 18514
rdmc/conformer_generation/__init__.py sha256=gbUXYeGrcrqcOc70BjFtxHtBnwSqor-SlWYgZjypEOA 47
rdmc/conformer_generation/align.py sha256=8LNEzJV04l4lEVE7nexOUOpWj71KTvrMoRM7txSmQ4k 19402
rdmc/conformer_generation/embedders.py sha256=jcqmBtjVYuymFCqtbFwQvVewh5vb_1Jkr7V0jmGOe5c 7411
rdmc/conformer_generation/generators.py sha256=hdXTyNyjT35mlzdBmh0zSO_DDPs0YMDwhqdU3EoyiFs 27241
rdmc/conformer_generation/metrics.py sha256=i3-lTLMAUqNXDfOqvChPPlRi4jqeLfkKll4GPjMQrLM 4640
rdmc/conformer_generation/optimizers.py sha256=14KzYoGdQnqzqcz2RyXC4vMapR9jJz8hNaaBIVGbXGI 14977
rdmc/conformer_generation/pruners.py sha256=xog2HggkE4MO9C3KBDD8We-oeWvRA756vBaA6H18Nxg 14149
rdmc/conformer_generation/sampler.py sha256=Y8ceWqlxO25LQOiXfqD2tfITTbqkkkYnXiW4zkGQ0z4 30012
rdmc/conformer_generation/solvation.py sha256=HIAF_t_Iip_9Louwl6xaxQEN25YAp3lDxBESMM75TOk 4769
rdmc/conformer_generation/ts_generators.py sha256=aK8z8K5hTBQgJP_jk-ZrBvlvVSYvhlOAecyuWYp5Go0 23594
rdmc/conformer_generation/ts_guessers.py sha256=rT35v0g-eBtRFw3x-Vtu53nk_f1U21kBdEeJ22WRqVo 24149
rdmc/conformer_generation/ts_optimizers.py sha256=-i1Xu8nqP6AKfJQ2YlVOZr1QM0_IA-vGi85FxNqtoyA 24265
rdmc/conformer_generation/ts_verifiers.py sha256=yHXnIz1PJDHEM515yGYW8RSh9ogRWlaVC0HLGlkW5XY 28318
rdmc/conformer_generation/utils.py sha256=m8tbIT-XiwT5dhqsEtJvBAbuBb6xO-8MkQ_vijb6qZs 9759
rdmc/conformer_generation/verifiers.py sha256=Qvzwmlu0WTdfi-Z2GvNsIFmvoYEg6gJHFthvLxWcvVI 5718
rdmc/external/__init__.py sha256=gbUXYeGrcrqcOc70BjFtxHtBnwSqor-SlWYgZjypEOA 47
rdmc/external/networkx_mol.py sha256=Uee3NRjoY-h7oJBKnTZHvrTvXKlu504O--B7oIilW8U 1763
rdmc/external/rmg.py sha256=mQIkd3XzDSDt3Q6ocBSiGsTf5C7SI9X8WqZ1xzSmkHU 16706
rdmc/external/sella.py sha256=id_w4MFvWpE1JlE98eDd8ishL6k0eCWzO5E4kiXGGDA 1878
rdmc/external/xyz2mol.py sha256=MYPSi3d1OalD4MqfDHYbZ_MJgSEOR4ltczKuMIbukzg 27171
rdmc/external/GeoMol/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
rdmc/external/GeoMol/generate_confs.py sha256=Bemea4qQVSn959TskMUaqcBQ9xQKLHO2IQeECc1gTJ4 2629
rdmc/external/GeoMol/setup.py sha256=_sqxuSCiuVXc3G9dmgnpmwUdHgK8kPYMwNwTI33g0ZM 822
rdmc/external/GeoMol/train.py sha256=ZwKu--doUgrcg72tz0jzP3NDa16ab6NGBt1-qUaq2kA 3267
rdmc/external/GeoMol/utils.py sha256=nbO1ebNDv2ketu3bnnUtesa-U-GzfV_H78t5KgKLIGA 6777
rdmc/external/GeoMol/geomol/GNN.py sha256=42nRlL21Y2yrtJnWDUL8dkqz9nVD4CyATn57_Tu50mA 4964
rdmc/external/GeoMol/geomol/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
rdmc/external/GeoMol/geomol/cycle_utils.py sha256=Z4Tsoron7UQCgaMNNf6bknW1hC9lCGkhLzCPT-6F5n8 2139
rdmc/external/GeoMol/geomol/featurization.py sha256=9qx62oQ2Lq02tQOh9rPUzbJw5nlbfjZbMBpj8joN-1s 13104
rdmc/external/GeoMol/geomol/inference.py sha256=obL5isM9XdlcoiTgMojenKciqVYdmSDUUQ4TRn-ALQ8 18683
rdmc/external/GeoMol/geomol/model.py sha256=SkE8skrHsGbbhFgEJEhMnqJ728ChD6mgbUfTKwlc57s 47302
rdmc/external/GeoMol/geomol/parsing.py sha256=27uqLM2vSrLchIzXTVeEJt2VT3hzg-5SAqfUsbT96p0 4210
rdmc/external/GeoMol/geomol/training.py sha256=zWT09dspIxLSxDJUur7BJjDuWPOZZjoLYStpHMSSo8c 8308
rdmc/external/GeoMol/geomol/utils.py sha256=iGL4C24jflCA915qpla7kTH371NfaZjNbRjTeQ_gs5Q 15182
rdmc/external/inpwriter/__init__.py sha256=-0bmCDvGPvd_w65NskzieK0awB-wE-Yb-QDt5Yi4Rx8 511
rdmc/external/inpwriter/_register.py sha256=67_pdOlZqUpkxzY-cnfAAgblrny3T__gapUfMMdFozI 1705
rdmc/external/inpwriter/gaussian.py sha256=4hBal9NvyH5jMAUE2YYPs88Wsp3IJrrmH4oCIOcXTHg 14545
rdmc/external/inpwriter/orca.py sha256=AlMbhBiPP9zM5mnAZa7aeXltLAadmTsxTH_PdVqBgoo 7413
rdmc/external/inpwriter/qchem.py sha256=NqjFUv7_L93PKtYpcVQJkQb0C4fKetmnKOg7G_hWTrk 14793
rdmc/external/inpwriter/utils.py sha256=OVkvlpxPuKHRSlLYvFe382s9GJC7wq64cQx7pun4OzY 1038
rdmc/external/logparser/__init__.py sha256=KwxEBPApFrL6qdPBqzX2pVFzUDpbuMtAvR7VOiYbYMs 163
rdmc/external/logparser/base.py sha256=iccMnBizZOs9mJ36KI_X6AExZcK8xg-FhIrr5kxwGbw 52941
rdmc/external/logparser/gaussian.py sha256=lMtV9JwE3HvqcRhMIijzg3p7UbFzX-YP7M7_6uUmMX0 5031
rdmc/external/logparser/orca.py sha256=Zh5FgPUQHJxIsDcoSqiGSm-tnyDKzHUPFt_Fun1S6jg 5994
rdmc/external/logparser/qchem.py sha256=jsYpn0WO8B6TuQbHjTVFfY8JsqmX2vYNzoAU-Tjo-Ls 7571
rdmc/external/logparser/utils.py sha256=lbWbAL1u4rcN_odb7P9LUhV447le_EgwX-A8TMoCzkM 6029
rdmc/external/xtb_tools/__init__.py sha256=gbUXYeGrcrqcOc70BjFtxHtBnwSqor-SlWYgZjypEOA 47
rdmc/external/xtb_tools/crest.py sha256=ZDtLUJzbqSSTEzmInVKh-dEo_zABj5jM_xMR5MBF-fA 3037
rdmc/external/xtb_tools/opt.py sha256=G4Bk_6vuhnavqpIdMzS3JBHQH8Brm6RA4EgTVvGSvWM 7180
rdmc/external/xtb_tools/utils.py sha256=6eJwblMNo7PgSIcm0nbOTPyutTmW_AvjWUSKbLsqhoY 2297
rdmc/mathlib/__init__.py sha256=gbUXYeGrcrqcOc70BjFtxHtBnwSqor-SlWYgZjypEOA 47
rdmc/mathlib/curvefit.py sha256=ZhUK_bZSNG2QX8WW_XEsKw8bzEb_-xp3aF0k6aF9c_M 4471
rdmc/mathlib/geom.py sha256=lg6TTNcUrOuki97ZSks6y6t9He3O1hrpxWzM26UQVkw 6169
rdmc/mathlib/greedymin.py sha256=pWvCzL5pZgT8-i4rejDueb0KqivDRqKR0uor1uJyH7E 6175
rdmc/resonance/__init__.py sha256=vkY2zMzhcBGBzLNGdEGVqgBrCG0hzKUgcnJ8mHzn7mc 123
rdmc/resonance/resonance.py sha256=UzA0YpPkpV0oP0oa3uA2JZK4iPqb4_7VALQ_5Ic6A8o 5881
test/__init__.py sha256=gbUXYeGrcrqcOc70BjFtxHtBnwSqor-SlWYgZjypEOA 47
test/test_fingerprint.py sha256=L7KKkHJDjt-WP4nLCbCNBl6TV_jn7Qv1ev4YGwCjJ2M 4657
test/test_fix.py sha256=1P-PMMWQuDJmVh6OyAtFXuI0WIIGhf4jcT-Rh4HQyec 4658
test/test_mol.py sha256=60l-GWBCbxFPO6S81B2DhX8bT7KnGvOLXXuTjXrOFME 36614
test/test_reaction.py sha256=s_ot-jcNnkRiI0XkUfZ6GZR0MkJ6jZR1HI76_qzZczA 8733
test/test_ts.py sha256=48mizXt5jyKixpBj79xdbidyu7Rbzlumuvv9_bPVa28 4214
test/test_utils.py sha256=1OMr8Y79XwgPXG8sZQFJ-owgKh05We3FhdGPn35hQB4 6657
test/conformer_generation/__init__.py sha256=gbUXYeGrcrqcOc70BjFtxHtBnwSqor-SlWYgZjypEOA 47
test/conformer_generation/test_sampler.py sha256=Jjn7irtwjAC32ONTR3YTIsO7v_hzrRxjVKFURgsFbiY 4135
test/external/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
test/external/inpwriter/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
test/external/inpwriter/test_gaussian_writer.py sha256=2yWMREhVO6yBOEz4ziZU0TIlL0VM39bAnzja4jqZZW0 6427
test/external/inpwriter/test_register_writer.py sha256=wdTeUmnpeGCcbx0tsEK9lQ9amQI_XGQRwRcOGb63P4E 1906
RDMC-0.1.1.dist-info/LICENSE.md sha256=GANE3X-4Jbc5qY98KgtMdpXUEjGzg7lCgKr4zxBYNrQ 1085
RDMC-0.1.1.dist-info/METADATA sha256=BMqIi0zJ3gDu-hCIs_NQowgh5R9KFlAACfmYg2MKqqU 2729
RDMC-0.1.1.dist-info/WHEEL sha256=Xo9-1PvkuimrydujYJAjF7pCkriuXBpUPEjma1nZyJ0 92
RDMC-0.1.1.dist-info/top_level.txt sha256=3j-IoJQdIL4TA7euf-nT0w6D4viYdelWqc-0TnYVs84 10
RDMC-0.1.1.dist-info/RECORD — —

top_level.txt

rdmc
test