Wheelodex » Projects » pdb2pqr

pdb2pqr

View on PyPI — Reverse Dependencies (4)

3.6.2 pdb2pqr-3.6.2-py2.py3-none-any.whl

Wheel Details

Project: pdb2pqr
Version: 3.6.2
Filename: pdb2pqr-3.6.2-py2.py3-none-any.whl
Download: [link]
Size: 206913
MD5: b19e518929ea6975e71bfbb8c68fe33e
SHA256: 5ed3ce9fd30277e0a6efa033727e53f20a94df8fb0cbb1a930ff50ec2de4ccbf
Uploaded: 2024-01-03 16:00:35 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: pdb2pqr
Version: 3.6.2
Summary: Automates many of the common tasks of preparing structures for continuum solvation calculations as well as many other types of biomolecular structure modeling, analysis, and simulation.
Author: Jens Erik Nielsen, Nathan Baker, and many others.
Author-Email: nathanandrewbaker[at]gmail.com
Home-Page: http://www.poissonboltzmann.org
Project-Url: Documentation, https://pdb2pqr.readthedocs.io/
Project-Url: Get help, https://github.com/Electrostatics/pdb2pqr/issues
Project-Url: Publications, https://pubmed.ncbi.nlm.nih.gov/?term=R01+GM069702
Project-Url: Funding, https://bit.ly/apbs-funding
Project-Url: Source, https://github.com/Electrostatics/pdb2pqr
License: BSD
Keywords: science chemistry molecular biology
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Operating System :: MacOS
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: POSIX
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.5
Requires-Dist: mmcif-pdbx (>=1.1.2)
Requires-Dist: numpy
Requires-Dist: propka (>=3.5)
Requires-Dist: requests
Requires-Dist: docutils (<0.18)
Requires-Dist: check-manifest; extra == "dev"
Requires-Dist: black; extra == "test"
Requires-Dist: coverage; extra == "test"
Requires-Dist: flake8; extra == "test"
Requires-Dist: pandas (>=1.0); extra == "test"
Requires-Dist: pytest; extra == "test"
Requires-Dist: testfixtures; extra == "test"
Provides-Extra: dev
Provides-Extra: test
Description-Content-Type: text/markdown
License-File: LICENSE.md
License-File: COPYING
[Description omitted; length: 576 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.42.0)
Root-Is-Purelib: true
Tag: py2-none-any
Tag: py3-none-any

RECORD

Path Digest Size
pdb2pqr/__init__.py sha256=6DqZ95_QZtCRm3h8Rv720p-5jryfUfQQhyo9wohb2nA 447
pdb2pqr/__main__.py sha256=Td1pyPYGKb7sFbwVSWtoFBmURNW4ddCh_RI9V1eoTAg 405
pdb2pqr/_version.py sha256=hazcuOmJJrOwIFVuMm8NI5HuzlcJQK8ofnaE80snKqY 242
pdb2pqr/aa.py sha256=c44ebWA2AVYyknYrwF6yIIuSJ1H0vEsuvz1Cd8POSuU 32770
pdb2pqr/biomolecule.py sha256=DkTPLzJR0EmBbGMKVJZfUZC4Cm3KXkDpHV_hn2iJgEg 47877
pdb2pqr/cells.py sha256=aGHCIIx1Y6Pggbcv6oChoEBSFsGlrVgHZzMQ0ljf73Y 3129
pdb2pqr/cif.py sha256=rnH6cOG_Kq00TQJXIOzObEo_OHhaIj3WZKzleBI-ZRI 42543
pdb2pqr/config.py sha256=Aw-6N0jjQh_V1mPNxIGekQ7f7TXF4Fgg-RTUjH_d864 4232
pdb2pqr/debump.py sha256=xdkdINJhXXt5Nrs0L6u5_2zPu-KHaHlenbj8LC4b91A 17678
pdb2pqr/definitions.py sha256=ijBW_bhutGbccdMl06x7Q7FJCQBmShyj1RU5-yaO1EE 11444
pdb2pqr/forcefield.py sha256=771k787rSKJb3DfYyF06mybaKZY9oJnOuqNg497uiB0 36262
pdb2pqr/inputgen.py sha256=_nN3ITlky8d7Xez_-VXJSZ9NgKjosYwUhgLO7Mlsvb8 13125
pdb2pqr/io.py sha256=9fTBhR-furNIEe95xZQTKKAsothrq95bvAHcZ8TLpuM 21065
pdb2pqr/main.py sha256=7-zDZ0nxiSwzjs0CC1FIx2jNsY9am5EgQaDQYhxnnAQ 29718
pdb2pqr/na.py sha256=Qq1gfGT8ibaJdRQ_guYuL6CC_V3n2tZZcz-DuaT-2XM 6432
pdb2pqr/pdb.py sha256=u_BiylcRCxbF2P2Fp7qsT0lV_qC1V6QdlAmr5oByi2E 124730
pdb2pqr/psize.py sha256=kUULZKAU83ZAIkQKAUaeOoUM7gnGV97nji7f9L2zuuc 18394
pdb2pqr/quatfit.py sha256=Kw5g0zKqJY9q1W3blV5HSu-zlBhfrwiHE2yexXFBGxY 15280
pdb2pqr/residue.py sha256=1bxdhbxr9TOaofhUTqg6rQ6RHnsJQuoQMl_riocdOAY 11054
pdb2pqr/run.py sha256=Z_TVNrsQfPxkWC8HOe6UEG3tvRRmrEYglZ229i-2dLk 5512
pdb2pqr/structures.py sha256=z1VJcoWaA5JSrP7bKkTeeXwhHoEX82SXTY-9QCt_KyM 11742
pdb2pqr/topology.py sha256=iDc4dewSltM6Oao5K2Z-GJZK4siKxvFY4ti6Jjv1-Ug 13031
pdb2pqr/utilities.py sha256=3U1jJobgQnQSHnyYNxT4e0ljWxvdKtaceJJQ2RiCkj4 8156
pdb2pqr/dat/AA.xml sha256=Zspd5ibvKpbamefaSpBC-M8wiK0Z3ZgVfe6oMwQ2Npw 58173
pdb2pqr/dat/AMBER.DAT sha256=vtkf3C81Vbzcz5BAzm_j0WOOOfA4uj2um2eLPMlMzzg 60676
pdb2pqr/dat/AMBER.names sha256=qVMDWiGLqatW569gVDlKfU0t_PzcODIuJ2xPZHZEovw 1862
pdb2pqr/dat/CHARMM.DAT sha256=8ExLwoXB-kBZFepL-FwrkG4c3PZghAqMtSBHumJTG8Q 64231
pdb2pqr/dat/CHARMM.names sha256=7rZFA_OGTAq56wARBpPtpTzqdjcbxNHDGT5obLVOYqc 6846
pdb2pqr/dat/HYDROGENS.xml sha256=uwFT6eAeRgMzt0PFHa4Q1KRN_ACWvFpuxSGJrsb9MHw 4453
pdb2pqr/dat/NA.xml sha256=K25uOMQGi9EgPXLwNr_kffHTtScfWdud5fgm17Sj4a4 33809
pdb2pqr/dat/PARSE.DAT sha256=MRbTmY-S7DN2dC9T1mcE9-DxTfgJ3QLw5YIYviL6wSk 24406
pdb2pqr/dat/PARSE.names sha256=zKzUx9qOXmzljgVZn07GMmb2e1CMMzc_OgvFPiqSp8g 5692
pdb2pqr/dat/PATCHES.xml sha256=1_tHEKn3Yt_I3EtenOejH-lnZnoJdd6qjEmHK7IA8cE 14775
pdb2pqr/dat/PEOEPB.DAT sha256=n9vm6158y__slCg0115OPf4RktOrWyeyRMsMm4wiwlA 29525
pdb2pqr/dat/PEOEPB.names sha256=F_-PLqGSRI_ak3mkjBH3uxUBIBiYVFdJGzYpzaMSIUk 1672
pdb2pqr/dat/SWANSON.DAT sha256=OuoECl6-jxn7MXzQDQYiQuTLQBS-YAczV8DnrbJ5rq8 34200
pdb2pqr/dat/SWANSON.names sha256=A0YPjO_--Dk6yvBbj316MhVsIh6CcQppCnZIVZV5P3I 1185
pdb2pqr/dat/TOPOLOGY.xml sha256=9gECEb3yYKEcj94ejzUyGsMto-_hs0VPvtciAxS7Ycg 62088
pdb2pqr/dat/TYL06.DAT sha256=jWU4QFPk5hApB_6Mdp5oAqFXF9iasAG7VQWquJlSLJI 97563
pdb2pqr/dat/TYL06.names sha256=w_I-3hY4KCRM3DzPj90N5msJNybJqoxrkjeHO6R_cFQ 1993
pdb2pqr/hydrogens/__init__.py sha256=uMfHJLqLjCSiiNsknNXml9eLQQTiAvyNV-gSjfZlB4A 33015
pdb2pqr/hydrogens/optimize.py sha256=3uprgAOcrCXp4-gaK2TBhJYspRsU-wpoUCjyE7VF_as 23860
pdb2pqr/hydrogens/structures.py sha256=YxjSXEqtjr9iQsCdkWQ4CINZSZbFf8wCyJJDEn7Cii0 52090
pdb2pqr/ligand/__init__.py sha256=aAPERo-dYvyRCuRggUw6e-ZrfypI3tNWccVbIHUchBU 3712
pdb2pqr/ligand/mol2.py sha256=zz1FStZ9nkQo-hy_2aVBC0_c8vSLZ7se4JfgQmTRIOY 20016
pdb2pqr/ligand/peoe.py sha256=ar4OkSD6GEGV-91smvUx0wDmste06G2vKvpDKmwJprk 6816
pdb2pqr/ligand/topology.py sha256=dy5iuBzNot3fgQ3PIPkIPrbVT14f3YgXQ20XbZqN57A 455
pdb2pqr-3.6.2.dist-info/COPYING sha256=8kt6sn1DvhhPU_fz5lJeMHBRYuJ3MBTl-1-xHbgkySI 1875
pdb2pqr-3.6.2.dist-info/LICENSE.md sha256=8kt6sn1DvhhPU_fz5lJeMHBRYuJ3MBTl-1-xHbgkySI 1875
pdb2pqr-3.6.2.dist-info/METADATA sha256=w-Vvsg6VPdW11tzXEa9nXssuiPCWMKuVP0HPuMM8K9Q 2665
pdb2pqr-3.6.2.dist-info/WHEEL sha256=-G_t0oGuE7UD0DrSpVZnq1hHMBV9DD2XkS5v7XpmTnk 110
pdb2pqr-3.6.2.dist-info/entry_points.txt sha256=3cMJ_CbsR0BZ7U1Pcf9Ld9yMcixL7SknJ7u95x3ylb4 143
pdb2pqr-3.6.2.dist-info/top_level.txt sha256=pDBnd2Glb4FJYXwGrq4gN4D_-uIR7WheKXB6ABuJsCU 8
pdb2pqr-3.6.2.dist-info/RECORD — —

top_level.txt

pdb2pqr

entry_points.txt

[console_scripts]
dx2cube = pdb2pqr.main:dx_to_cube
inputgen = pdb2pqr.inputgen:main
pdb2pqr = pdb2pqr.main:main
pdb2pqr30 = pdb2pqr.main:main