mollib

No project description provided

These details have not been verified by PyPI

Project links

Project description

Mollib is a unified command-line program and Python library for the validation, quality analysis and manipulation of molecular structures with an emphasis on biophysical analysis. Mollib is built on a plugin framework to easily add new tools to manipulate and analyze structures and data, which can then be combined and cross-validated.

Mollib includes tools for:

The processing and protonation of molecules.
The analysis of hydrogen bonds and hydrogen bond quality compared to the highest-resolution PDB structures. Hydrogen bonds are classified based on their acceptor-donor residues and Ramachandran angles
The measurement of geometries within molecules as well as the reporting and classification of Ramachandran angles.
The statistical analysis and comparison of structures to high-resolution crystal structures.
The analysis of partial alignment data with residual dipolar coupling (RDC) and residual anisotropic chemical shift (RACS, a.k.a RCSA) data.

Project details

These details have not been verified by PyPI

Project links

Release history Release notifications | RSS feed

This version

1.0.9

Sep 28, 2017

1.0.8

Sep 3, 2017

1.0.7

Sep 3, 2017

1.0.6

Aug 17, 2017

1.0.5

Aug 17, 2017

1.0.2

Aug 14, 2017

1.0.1

Aug 14, 2017

1.0

Aug 14, 2017

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distributions

No source distribution files available for this release.See tutorial on generating distribution archives.

Built Distributions

mollib-1.0.9-cp36-cp36m-manylinux1_x86_64.whl (1.0 MB view hashes)

Uploaded Sep 28, 2017 CPython 3.6m

mollib-1.0.9-cp36-cp36m-manylinux1_i686.whl (991.7 kB view hashes)

Uploaded Sep 28, 2017 CPython 3.6m

mollib-1.0.9-cp36-cp36m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl (756.3 kB view hashes)

Uploaded Sep 28, 2017 CPython 3.6m macOS 10.10+ intel macOS 10.10+ x86-64 macOS 10.6+ intel macOS 10.9+ intel macOS 10.9+ x86-64

mollib-1.0.9-cp35-cp35m-manylinux1_x86_64.whl (1.0 MB view hashes)

Uploaded Sep 28, 2017 CPython 3.5m

mollib-1.0.9-cp35-cp35m-manylinux1_i686.whl (981.6 kB view hashes)

Uploaded Sep 28, 2017 CPython 3.5m

mollib-1.0.9-cp35-cp35m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl (752.4 kB view hashes)

Uploaded Sep 28, 2017 CPython 3.5m macOS 10.10+ intel macOS 10.10+ x86-64 macOS 10.6+ intel macOS 10.9+ intel macOS 10.9+ x86-64

mollib-1.0.9-cp34-cp34m-manylinux1_x86_64.whl (1.0 MB view hashes)

Uploaded Sep 28, 2017 CPython 3.4m

mollib-1.0.9-cp34-cp34m-manylinux1_i686.whl (986.5 kB view hashes)

Uploaded Sep 28, 2017 CPython 3.4m

mollib-1.0.9-cp34-cp34m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl (752.3 kB view hashes)

Uploaded Sep 28, 2017 CPython 3.4m macOS 10.10+ intel macOS 10.10+ x86-64 macOS 10.6+ intel macOS 10.9+ intel macOS 10.9+ x86-64

mollib-1.0.9-cp27-cp27m-manylinux1_x86_64.whl (1.0 MB view hashes)

Uploaded Sep 28, 2017 CPython 2.7m

mollib-1.0.9-cp27-cp27m-manylinux1_i686.whl (958.0 kB view hashes)

Uploaded Sep 28, 2017 CPython 2.7m

mollib-1.0.9-cp27-cp27m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl (768.7 kB view hashes)

Uploaded Sep 28, 2017 CPython 2.7m macOS 10.10+ intel macOS 10.10+ x86-64 macOS 10.6+ intel macOS 10.9+ intel macOS 10.9+ x86-64

Hashes for mollib-1.0.9-cp36-cp36m-manylinux1_x86_64.whl

Hashes for mollib-1.0.9-cp36-cp36m-manylinux1_x86_64.whl
Algorithm	Hash digest
SHA256	`5cc804f1de96ceb49d6a48c756154e998795e66811ed75ed02085df8f26f7ed3`
MD5	`197682c19ae7cfa6cacea32b84e9a385`
BLAKE2b-256	`0225913b168b4cc4d4dcf1d9c921cfb1d50d81ae56fdadaf9b504a2581f1c93e`

Hashes for mollib-1.0.9-cp36-cp36m-manylinux1_i686.whl

Hashes for mollib-1.0.9-cp36-cp36m-manylinux1_i686.whl
Algorithm	Hash digest
SHA256	`3a3ea8c31accc17d022bed10a91a3e9bb08ce328c486e7a4ce0da7bfba2b648e`
MD5	`cd0ab5dd784b3d6fc0d7607e09c6180c`
BLAKE2b-256	`0640963f22616c6421595386cb1dfb7809ab443c5ea8a68342d01f4c9919ae31`

Hashes for mollib-1.0.9-cp36-cp36m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl

Hashes for mollib-1.0.9-cp36-cp36m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl
Algorithm	Hash digest
SHA256	`835bbec924c6b8869ced66a1f07e4f556e8f70e8f42cbe7334984b25864dbec8`
MD5	`06d574b53940752b9af7d52577b33830`
BLAKE2b-256	`fc655f735d581e8a2dd1c089a343b4ad6c99a1000e6da447e547f9cb4d6598c9`

Hashes for mollib-1.0.9-cp35-cp35m-manylinux1_x86_64.whl

Hashes for mollib-1.0.9-cp35-cp35m-manylinux1_x86_64.whl
Algorithm	Hash digest
SHA256	`58310a1caabf4d0c25e1b360e59c05ecdd36f06427bb4a0606293c80734872b7`
MD5	`d4f508ba6559fab714fc8f8116574c56`
BLAKE2b-256	`462e17233b3445310c6d8f3d789a44d39b90c1ec42ec0c0599e321d3b8cf455e`

Hashes for mollib-1.0.9-cp35-cp35m-manylinux1_i686.whl

Hashes for mollib-1.0.9-cp35-cp35m-manylinux1_i686.whl
Algorithm	Hash digest
SHA256	`b5fdd5bdbcc922b6c13ee0201d25e0a35b74dcfaf077b8a1065760ba0a476a17`
MD5	`38139908e27bee294662814aeedfcf94`
BLAKE2b-256	`60dc3b0f781e9357a3396d7470f57fe33897b007f7047d8d4801937b9fafb289`

Hashes for mollib-1.0.9-cp35-cp35m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl

Hashes for mollib-1.0.9-cp35-cp35m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl
Algorithm	Hash digest
SHA256	`5c202364ba3a323573b091d1df707dda7f6713b290dd16e51f1135de1473e7e0`
MD5	`87b961649bf1b06674019b351d2c6776`
BLAKE2b-256	`259042e0ee547c77a14bffcdd25614b8cc46574752f6093a395570b00b7c5149`

Hashes for mollib-1.0.9-cp34-cp34m-manylinux1_x86_64.whl

Hashes for mollib-1.0.9-cp34-cp34m-manylinux1_x86_64.whl
Algorithm	Hash digest
SHA256	`6e636e60b445abe3e3d7b5b9299a5180655dfedc7a1a87e2c8d8e785f51b32c7`
MD5	`38fb64cd68122e39a9863cc29863a9e4`
BLAKE2b-256	`a0767f9b4bb1051a7548cd2cbe28c9bf5ba20564c053cd91f0f0e33b86df0e8b`

Hashes for mollib-1.0.9-cp34-cp34m-manylinux1_i686.whl

Hashes for mollib-1.0.9-cp34-cp34m-manylinux1_i686.whl
Algorithm	Hash digest
SHA256	`d36535af83aae71ac10232c3c784ce62c564a52ac0159d01b1ffc1d94c3bca80`
MD5	`41cf36628695710de3537291bf351321`
BLAKE2b-256	`a723bfc2179137acffb8bc4b97e54600244f99ef456b696c00e482a95c4608d7`

Hashes for mollib-1.0.9-cp34-cp34m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl

Hashes for mollib-1.0.9-cp34-cp34m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl
Algorithm	Hash digest
SHA256	`2da77161ba21a8b2e358c7ffc951e64cde800e55b4c41bf878a092162d14f8f1`
MD5	`9456e97d320491b28ff341f37d4eff66`
BLAKE2b-256	`652b65a6584fd25ec6a47c5fa9390bf3efba648a183aa7a6c195b955061ac7a8`

Hashes for mollib-1.0.9-cp27-cp27m-manylinux1_x86_64.whl

Hashes for mollib-1.0.9-cp27-cp27m-manylinux1_x86_64.whl
Algorithm	Hash digest
SHA256	`09e4b25d854f5b768876383c2311e0818cdaad1cf2a58125ba35bd4d2ed3f12e`
MD5	`11c5d3386ad1c5fb2b2a930f8a0f26fa`
BLAKE2b-256	`3535d4a9722905a5c906ef059f12165a6a2d4f034cbea2ae79b554ec8f661110`

Hashes for mollib-1.0.9-cp27-cp27m-manylinux1_i686.whl

Hashes for mollib-1.0.9-cp27-cp27m-manylinux1_i686.whl
Algorithm	Hash digest
SHA256	`c274c0d1a7e5c430a90f63b31784efd988e2dd6615ffa05a9b4f1329483099c7`
MD5	`9255bc3eebce76bcbf26fb12985fc7bf`
BLAKE2b-256	`dd4d9e9843d19c0e7127452c6a72a2e3be138a32546fd78edd1d19771b544b23`

Hashes for mollib-1.0.9-cp27-cp27m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl

Hashes for mollib-1.0.9-cp27-cp27m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl
Algorithm	Hash digest
SHA256	`e38f889ec3c6de51e01ab33496b5448d1232f3d58dbe588cbbbb1d9aa4b1f9f9`
MD5	`ac00f701dcd9c5b698798ce03a16976e`
BLAKE2b-256	`7eb49204947422b6c2092fc1547dbd4609cda3258f30d8c45b20773b8e4f49a9`