{ "info": { "author": "Alisue", "author_email": "lambdalisue@hashnote.net", "bugtrack_url": null, "classifiers": [ "Intended Audience :: Developers", "License :: OSI Approved :: MIT License", "Programming Language :: Python" ], "description": "blendpdb\n===============================================================================\n\nblendpdb is a tool for mixing two different substance to make solvate such as 50%\nEthanol.\n\nInstall\n-------------------------------------------------------------------------------\nUse pip or easy_install like\n\n pip install blendpdb\n\nUsage\n-------------------------------------------------------------------------------\n\n Usage: blendpdb SUB_A SUB_B PERCENTAGE [options]\n\n Blend PERCENTAGE (v/v) of SUB_B with SUB_A\n\n Options:\n -h, --help show this help message and exit\n -c FILE, --config=FILE\n load configure from FILE (Default '.blendrc')\n -v, --verbose print informations\n -n, --dry do not create blended PDB ('-v' will automatically be\n set)\n -o FILE, --output=FILE\n output blended PDB into FILE (Default\n p_.pdb)\n\n`blendrc`\n-------------------------------------------------------------------------------\nTo add different substance, create `blendrc` file in the working directory like\n\n WAT: # Name\n longname: Water # Long name\n density: 1 # Density (g/cm^3)\n molecular_weight: 18.01 # Molecular Weight (g/mol)\n pdb: water.pdb # PDB file indicate the substance\n TFE: # Name\n longname: 2,2,2-Trifluoroethanol # Long name\n density: 1.393 # Density (g/cm^3)\n molecular_weight: 100.04 # Molecular Weight (g/mol)\n pdb: tfe.pdb # PDB file indicate the substance\n\nblendpdb also try to load `.blendrc` file in your Home directory.", "description_content_type": null, "docs_url": null, "download_url": "https://github.com/lambdalisue/blendpdb/tarball/master", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/lambdalisue/blendpdb", "keywords": "blend,pdb,solvate", "license": "MIT", "maintainer": null, "maintainer_email": null, "name": "blendpdb", "package_url": "https://pypi.org/project/blendpdb/", "platform": "UNKNOWN", "project_url": "https://pypi.org/project/blendpdb/", "project_urls": { "Download": "https://github.com/lambdalisue/blendpdb/tarball/master", "Homepage": "https://github.com/lambdalisue/blendpdb" }, "release_url": "https://pypi.org/project/blendpdb/0.1.2/", "requires_dist": null, "requires_python": null, "summary": "Blending two PDB files to create solvate", "version": "0.1.2" }, "last_serial": 786913, "releases": { "0.1.1": [ { "comment_text": "", "digests": { "md5": "320fdf6c72bf25faa642a48a37fcb04a", "sha256": "7a26a1d99fbc8e70584252889ecc71dcb4484fc85ef73cb3068128e845f5331f" }, "downloads": -1, "filename": "blendpdb-0.1.1.tar.gz", "has_sig": false, "md5_digest": "320fdf6c72bf25faa642a48a37fcb04a", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 8558, "upload_time": "2013-05-08T10:26:35", "url": "https://files.pythonhosted.org/packages/56/bc/0ad6c493bfc228ffca5632454879a9a6267a13473ba5a5e2fab8f5243748/blendpdb-0.1.1.tar.gz" } ], "0.1.2": [ { "comment_text": "", "digests": { "md5": "83c6657824c6c2d2cb30ee239b4316d1", "sha256": "cc1b45c6a44e6fd1f2d06a4ea0a91a370ba53e7c160ab96dacfb96d5068367b4" }, "downloads": -1, "filename": "blendpdb-0.1.2.tar.gz", "has_sig": false, "md5_digest": "83c6657824c6c2d2cb30ee239b4316d1", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 104336, "upload_time": "2013-06-08T07:00:36", "url": "https://files.pythonhosted.org/packages/40/5f/9294731791c3845b3246f01f5b419b289a1d25aa166513a0701f395473fb/blendpdb-0.1.2.tar.gz" } ] }, "urls": [ { "comment_text": "", "digests": { "md5": "83c6657824c6c2d2cb30ee239b4316d1", "sha256": "cc1b45c6a44e6fd1f2d06a4ea0a91a370ba53e7c160ab96dacfb96d5068367b4" }, "downloads": -1, "filename": "blendpdb-0.1.2.tar.gz", "has_sig": false, "md5_digest": "83c6657824c6c2d2cb30ee239b4316d1", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 104336, "upload_time": "2013-06-08T07:00:36", "url": "https://files.pythonhosted.org/packages/40/5f/9294731791c3845b3246f01f5b419b289a1d25aa166513a0701f395473fb/blendpdb-0.1.2.tar.gz" } ] }