{
"info": {
"author": "Aaron Virshup, BioNano Research at Atuodesk",
"author_email": "moleculardesigntoolkit@autodesk.com",
"bugtrack_url": null,
"classifiers": [
"Development Status :: 4 - Beta",
"Intended Audience :: Developers",
"Intended Audience :: Education",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: Apache Software License",
"Operating System :: MacOS",
"Operating System :: POSIX",
"Operating System :: Unix",
"Programming Language :: Python :: 2.7",
"Programming Language :: Python :: 2 :: Only",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Scientific/Engineering :: Visualization"
],
"description": "![](\"moldesign/_notebooks/img/Header.png\")
\n[](https://badge.fury.io/py/moldesign) \n ![\"GitHub](\"https://badge.fury.io/gh/Autodesk%2Fmolecular-design-toolkit.svg\")
\n ![](\"https://img.shields.io/badge/license-Apache%202-blue.svg\")
[](https://gitter.im/molecular-design-toolkit/Lobby?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge)\n \n**Try it now:** [](http://mybinder.org:/repo/avirshup/mdt-gallery-test)\n\n# Molecular Design Toolkit\nMolecular modeling without the pain - a Python 2.7 library offering integrated simulation, visualization, analysis, and cloud computing. \n\nThe toolkit aims to lower the barriers between you and your science by integrating mature, open source simulation packages with a readable abstract API, Jupyter notebook visualization, and native cloud computing.\n\n## Get started\nOn the command line, run:\n```shell\npip install moldesign\npython -m moldesign intro\n```\n\nNote: depending on how python is installed on your system, some users may need to install the package as root: `sudo pip install moldesign`.\n\nThe best way to get started is to play with the examples that `python -m moldesign intro` will pull up. See [the documentation](https://autodesk.github.io/molecular-design-toolkit/) for complete API docs, development instructions and other installation scenarios.\n\n## Code Example\n\nYou'll almost always import the package and its units module:\n```python\nimport moldesign as mdt\nfrom moldesign import units as u\n```\n\nDownload a protein from the PDB and visualize it in 3D (in a notebook):\n```python\nprotease = mdt.from_pdb('3AID')\nprotease.draw()\n```\n\nCreate a small molecule and relax its geometry:\n```python\nmol = mdt.from_name('bipyridine')\nmol.set_energy_model(mdt.models.RHF(basis='STO-3G'))\nmin_trajectory = mol.minimize(nsteps=20)\nmin_trajectory.draw_orbitals()\n```\n\nFor in-depth examples, see the built-in example notebooks (run `python -m moldesign intro` to launch).\n\n\n## Get help\n - [API Documentation](https://autodesk.github.io/molecular-design-toolkit)\n - [Forums](https://forum.bionano.autodesk.com/c/Molecular-Design-Toolkit)\n - [Email us](mailto:moleculardesigntoolkit@autodesk.com)\n\n\n\n## Contributing\n\nSee [CONTRIBUTING.md](CONTRIBUTING.md) for details. Note that the [Notebook Molecular Visualization](https://github.com/autodesk/notebook-molecular-design) library and [PyCloudComputeCannon](https://github.com/autodesk/py-cloud-compute-cannon) are also developed under this project's umbrella.\n\n## License\n\nSee [NOTICES](NOTICES) for details about incorporated code.\n\nCopyright 2016 Autodesk Inc.\n\nLicensed under the Apache License, Version 2.0 (the \"License\"); you may not use this file except in compliance with the License. You may obtain a copy of the License at\n\nhttp://www.apache.org/licenses/LICENSE-2.0\n\nUnless required by applicable law or agreed to in writing, software distributed under the License is distributed on an \"AS IS\" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.\n",
"description_content_type": null,
"docs_url": null,
"download_url": "UNKNOWN",
"downloads": {
"last_day": -1,
"last_month": -1,
"last_week": -1
},
"home_page": "http://moldesign.bionano.autodesk.com",
"keywords": null,
"license": "Apache 2.0",
"maintainer": null,
"maintainer_email": null,
"name": "moldesign",
"package_url": "https://pypi.org/project/moldesign/",
"platform": "UNKNOWN",
"project_url": "https://pypi.org/project/moldesign/",
"project_urls": {
"Download": "UNKNOWN",
"Homepage": "http://moldesign.bionano.autodesk.com"
},
"release_url": "https://pypi.org/project/moldesign/0.7.3/",
"requires_dist": null,
"requires_python": null,
"summary": "The Molecular Design Toolkit: Dead-simple chemical simulation, visualization, and cloud computing in a notebook",
"version": "0.7.3"
},
"last_serial": 3392740,
"releases": {
"0.7.0": [
{
"comment_text": "",
"digests": {
"md5": "bc8a408faf76c34d35e64c6e3227eb95",
"sha256": "ee33764200aebc876f912570102dd6fd2952d22665e8de89c08420c7949df3eb"
},
"downloads": -1,
"filename": "moldesign-0.7.0.tar.gz",
"has_sig": false,
"md5_digest": "bc8a408faf76c34d35e64c6e3227eb95",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 19064104,
"upload_time": "2016-07-15T08:30:40",
"url": "https://files.pythonhosted.org/packages/c6/3f/98993163678fe2382bfc8af2728b9713c7b261f263ec44cd9c4fd5392b6d/moldesign-0.7.0.tar.gz"
}
],
"0.7.1": [
{
"comment_text": "",
"digests": {
"md5": "b77a6278f1f37b362ba19da52bfbf685",
"sha256": "9d6f64cae729c737bb7a89ab9aeaa38c2ff8338fa8a6e59a89665e0981443ea7"
},
"downloads": -1,
"filename": "moldesign-0.7.1.tar.gz",
"has_sig": false,
"md5_digest": "b77a6278f1f37b362ba19da52bfbf685",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 19065362,
"upload_time": "2016-07-20T02:44:22",
"url": "https://files.pythonhosted.org/packages/c1/45/bf23ac1be9c6441a6150d36c603bfb4bef757c539985a8dadb99a4dbe55f/moldesign-0.7.1.tar.gz"
}
],
"0.7.2": [
{
"comment_text": "",
"digests": {
"md5": "504073d574d23be0d7efeb2089a92aeb",
"sha256": "ea9eabade4a4eee3ec4c8148e854d87fa47e70df5e4694d29c22652f1220485e"
},
"downloads": -1,
"filename": "moldesign-0.7.2.tar.gz",
"has_sig": false,
"md5_digest": "504073d574d23be0d7efeb2089a92aeb",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 19068759,
"upload_time": "2016-07-26T10:26:26",
"url": "https://files.pythonhosted.org/packages/43/97/b5240591dd67022c0735147395bf59624c2255667e4586d79d7b3b4d7c5a/moldesign-0.7.2.tar.gz"
}
],
"0.7.3": [
{
"comment_text": "",
"digests": {
"md5": "26a431184b8fba54572d31793d7ef323",
"sha256": "4fcf80f5a04f1fa808d52e02a61c971f027aaf989ca040c07e9207de2a7767e9"
},
"downloads": -1,
"filename": "moldesign-0.7.3.tar.gz",
"has_sig": false,
"md5_digest": "26a431184b8fba54572d31793d7ef323",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 20040377,
"upload_time": "2016-10-17T20:06:10",
"url": "https://files.pythonhosted.org/packages/62/c7/be710ec938ceb066f06ccbfd9e2f67860f47edb493efbae52ba3cb40c2bb/moldesign-0.7.3.tar.gz"
}
],
"0.8.0a2": [
{
"comment_text": "",
"digests": {
"md5": "f52ae4d847e430c304734e9e7f106396",
"sha256": "d971ee3d429d672021b958363be4a2ded596661c94dd436292856999ab348110"
},
"downloads": -1,
"filename": "moldesign-0.8.0a2.tar.gz",
"has_sig": false,
"md5_digest": "f52ae4d847e430c304734e9e7f106396",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 17417026,
"upload_time": "2017-06-13T07:25:54",
"url": "https://files.pythonhosted.org/packages/20/88/1263cd4fd34d74f2fd2582803a0331c0ffa1f48db2da09d788bcc6ad12d2/moldesign-0.8.0a2.tar.gz"
}
],
"0.8.0b2": [
{
"comment_text": "",
"digests": {
"md5": "e85ce0ba7660e87bf417a6c9026977c3",
"sha256": "72893b82bddfb8a7c787b7c0c9205c00cb1039bf8a495a0a046de4bfe929a49c"
},
"downloads": -1,
"filename": "moldesign-0.8.0b2.tar.gz",
"has_sig": false,
"md5_digest": "e85ce0ba7660e87bf417a6c9026977c3",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 17621458,
"upload_time": "2017-06-19T09:26:03",
"url": "https://files.pythonhosted.org/packages/c2/a4/7971707d680db7a0e234aa06e742f9bdd055fad84f3903217bc362313f97/moldesign-0.8.0b2.tar.gz"
}
],
"0.8.0b3": [
{
"comment_text": "",
"digests": {
"md5": "7e42771593bee3ca7c224e19c454679f",
"sha256": "243fa860b2aa745cb6c5c184e15540e955a6d4d7c6ea7e3aab9a73a6a03cec80"
},
"downloads": -1,
"filename": "moldesign-0.8.0b3.tar.gz",
"has_sig": false,
"md5_digest": "7e42771593bee3ca7c224e19c454679f",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 17697888,
"upload_time": "2017-06-29T02:30:59",
"url": "https://files.pythonhosted.org/packages/08/fa/3345495fa0dae7c185a0199e301aa204cc6e90bc98bdffb6acc9f92c5ca0/moldesign-0.8.0b3.tar.gz"
}
],
"0.8.0rc1": [
{
"comment_text": "",
"digests": {
"md5": "1be7a1b3fa914d24d83a65b56d78b8be",
"sha256": "4447b3b0b67905e16f083cfd79124861cdf5240c608c19cb9d0135b74522220c"
},
"downloads": -1,
"filename": "moldesign-0.8.0rc1.tar.gz",
"has_sig": false,
"md5_digest": "1be7a1b3fa914d24d83a65b56d78b8be",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 17728354,
"upload_time": "2017-08-10T18:02:31",
"url": "https://files.pythonhosted.org/packages/3b/c5/f2e798eafdf373c2bd1786321cbde8099a9e4b6a87c30d954b1c7e760867/moldesign-0.8.0rc1.tar.gz"
}
],
"0.8.0rc10": [
{
"comment_text": "",
"digests": {
"md5": "66f689c402a427d9dfc0e07ad49909af",
"sha256": "38b119a5a6ab275f345f97b9c2be5e2a77ba9933b1d2e2777c0a7013ca066be3"
},
"downloads": -1,
"filename": "moldesign-0.8.0rc10.tar.gz",
"has_sig": false,
"md5_digest": "66f689c402a427d9dfc0e07ad49909af",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 17881815,
"upload_time": "2017-12-06T03:13:42",
"url": "https://files.pythonhosted.org/packages/cf/eb/7dc31b23fced5e3582bdbc65c7063a263359a924e99d25dbc4ea31ed6a09/moldesign-0.8.0rc10.tar.gz"
}
],
"0.8.0rc3": [
{
"comment_text": "",
"digests": {
"md5": "d6da12328d8d6cf5604e57f234aa7596",
"sha256": "8acddaee2ca92fce8b76b68303ff7984e771f5b209058bcc94a750238d6941e8"
},
"downloads": -1,
"filename": "moldesign-0.8.0rc3.tar.gz",
"has_sig": false,
"md5_digest": "d6da12328d8d6cf5604e57f234aa7596",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 17731742,
"upload_time": "2017-08-25T06:24:45",
"url": "https://files.pythonhosted.org/packages/06/b5/a5e7f1cf06a29be4b55cdc7221cbb159fab65b7f8dc607cf4a8982a9dfbd/moldesign-0.8.0rc3.tar.gz"
}
],
"0.8.0rc4": [
{
"comment_text": "",
"digests": {
"md5": "b0e7b1dbcc9ee3c73c739291c158a4a7",
"sha256": "859908058876184615fb9c924c5083212f05bd36179927c5403bd21f99d4fc8f"
},
"downloads": -1,
"filename": "moldesign-0.8.0rc4.tar.gz",
"has_sig": false,
"md5_digest": "b0e7b1dbcc9ee3c73c739291c158a4a7",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 17750382,
"upload_time": "2017-09-07T06:13:28",
"url": "https://files.pythonhosted.org/packages/b5/8c/196d8b94758ed893fb74477d007fa091e5c509602eafb80e702b951d9c3c/moldesign-0.8.0rc4.tar.gz"
}
]
},
"urls": [
{
"comment_text": "",
"digests": {
"md5": "26a431184b8fba54572d31793d7ef323",
"sha256": "4fcf80f5a04f1fa808d52e02a61c971f027aaf989ca040c07e9207de2a7767e9"
},
"downloads": -1,
"filename": "moldesign-0.7.3.tar.gz",
"has_sig": false,
"md5_digest": "26a431184b8fba54572d31793d7ef323",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 20040377,
"upload_time": "2016-10-17T20:06:10",
"url": "https://files.pythonhosted.org/packages/62/c7/be710ec938ceb066f06ccbfd9e2f67860f47edb493efbae52ba3cb40c2bb/moldesign-0.7.3.tar.gz"
}
]
}