Pykvfinder

Python-C parallel KVFinder

The Python-C parallel KVFinder (pyKVFinder) detects and characterizes cavities (shape, volume, area, depth, openings [WIP], hydropathy, and interface residues and their frequencies) in target biomolecular structures using a dual-probe system.

Python package

The pyKVFinder package is easily imported into Python scripts with a set of functions that enables full and standard workflows and step-by-step analysis.

Command-line interface

The integrated command-line interface performs cavity detection and characterization with a customizable set of parameters. The standard characterization includes shape, volume, area, and interface residues and their frequencies. The optional characterizations are depth (per cavity point, maximum and average) and hydropathy (per surface point and average) with six options of built-in hydrophobicity scales (EisenbergWeiss, HessaHeijne, KyteDoolittle, MoonFleming, WimleyWhite, and ZhaoLondon).

What's Changed
* Inverting depth & constitutional characterization by flbulgarelli in https://github.com/LBC-LNBio/pyKVFinder/pull/12

New Contributors
* flbulgarelli made their first contribution in https://github.com/LBC-LNBio/pyKVFinder/pull/12

**Full Changelog**: https://github.com/LBC-LNBio/pyKVFinder/compare/v0.4.3...v0.4.4

Python-C parallel KVFinder

The Python-C parallel KVFinder (pyKVFinder) detects and characterizes cavities (shape, volume, area, depth, openings [WIP], hydropathy and interface residues and their frequencies) in target biomolecular structures using a dual-probe system.

Python package

The pyKVFinder package is easily imported into Python scripts with a set of functions that enables the full and standard workflows and step-by-step analysis.

Command-line interface

The integrated command-line interface performs cavity detection and characterization with a customizable set of parameters. The standard characterization includes shape, volume, area, and interface residues and their frequencies. The optional characterization are depth (per cavity point, maximum and average) and hydropthy (per surface point and average) with six options of built-in hydrophobicity scales (EisenbergWeiss, HessaHeijne, KyteDoolittle, MoonFleming, WimleyWhite and ZhaoLondon).

What's Changed
* Update cavity openings characterization by jvsguerra in https://github.com/LBC-LNBio/pyKVFinder/pull/9
* Update documentation by jvsguerra in https://github.com/LBC-LNBio/pyKVFinder/pull/10


**Full Changelog**: https://github.com/LBC-LNBio/pyKVFinder/compare/v0.4.2...v0.4.3

Python-C parallel KVFinder

The Python-C parallel KVFinder (pyKVFinder) detects and characterizes cavities (shape, volume, area, depth, opening [WIP], hydropathy and interface residues and their frequencies) in target biomolecular structures using a dual-probe system.

Python package

The pyKVFinder package is easily imported into Python scripts with a set of functions that enables the full and standard workflows and step-by-step analysis.

Command-line interface

The integrated command-line interface performs cavity detection and characterization with a customizable set of parameters. The standard characterization includes shape, volume, area, and interface residues and their frequencies. The optional characterization are depth (per cavity point, maximum and average) and hydropthy (per surface point and average) with six options of built-in hydrophobicity scales (EisenbergWeiss, HessaHeijne, KyteDoolittle, MoonFleming, WimleyWhite and ZhaoLondon).

What's Changed
* Add cavity openings characterization by jvsguerra in https://github.com/LBC-LNBio/pyKVFinder/pull/7
* Update documentation by jvsguerra in https://github.com/LBC-LNBio/pyKVFinder/pull/8


**Full Changelog**: https://github.com/LBC-LNBio/pyKVFinder/compare/v0.4.1...v0.4.2

Python-C parallel KVFinder

The Python-C parallel KVFinder (pyKVFinder) detects and characterizes cavities (shape, volume, area, depth, hydropathy and interface residues and their frequencies) in target biomolecular structures using a dual-probe system.

Python package

The pyKVFinder package is easily imported into Python scripts with a set of functions that enables the full and standard workflows and step-by-step analysis.

Command-line interface

The integrated command-line interface performs cavity detection and characterization with a customizable set of parameters. The standard characterization includes shape, volume, area, and interface residues and their frequencies. The optional characterization are depth (per cavity point, maximum and average) and hydropthy (per surface point and average) with six options of built-in hydrophobicity scales (EisenbergWeiss, HessaHeijne, KyteDoolittle, MoonFleming, WimleyWhite and ZhaoLondon).

What's Changed
* Update requirements.txt by jvsguerra in https://github.com/LBC-LNBio/pyKVFinder/pull/6


**Full Changelog**: https://github.com/LBC-LNBio/pyKVFinder/compare/v0.4.0...v0.4.1

Python-C parallel KVFinder

The Python-C parallel KVFinder (pyKVFinder) detects and characterizes cavities (shape, volume, area, depth, hydropathy and interface residues and their frequencies) in target biomolecular structures using a dual-probe system.

Python package

The pyKVFinder package is easily imported into Python scripts with a set of functions that enables the full and standard workflows and step-by-step analysis.

Command-line interface

The integrated command-line interface performs cavity detection and characterization with a customizable set of parameters. The standard characterization includes shape, volume, area, and interface residues and their frequencies. The optional characterization are depth (per cavity point, maximum and average) and hydropthy (per surface point and average) with six options of built-in hydrophobicity scales (EisenbergWeiss, HessaHeijne, KyteDoolittle, MoonFleming, WimleyWhite and ZhaoLondon).

What's Changed
* read_pdb can read one model from a multi-model file by jvsguerra in https://github.com/LBC-LNBio/pyKVFinder/pull/3
* Integrate read_pdb function to CLI by jvsguerra in https://github.com/LBC-LNBio/pyKVFinder/pull/4
* Update deployment workflow by jvsguerra in https://github.com/LBC-LNBio/pyKVFinder/pull/5


**Full Changelog**: https://github.com/LBC-LNBio/pyKVFinder/compare/v0.3.2...v0.4.0

Python-C parallel KVFinder

The Python-C parallel KVFinder (pyKVFinder) detects and characterizes cavities (shape, volume, area, depth, hydropathy and interface residues and their frequencies) in target biomolecular structures using a dual-probe system.

Python package

The pyKVFinder package is easily imported into Python scripts with a set of functions that enables the full and standard workflows and step-by-step analysis.

Command-line interface

The integrated command-line interface performs cavity detection and characterization with a customizable set of parameters. The standard characterization includes shape, volume, area, and interface residues and their frequencies. The optional characterization are depth (per cavity point, maximum and average) and hydropthy (per surface point and average) with six options of built-in hydrophobicity scales (EisenbergWeiss, HessaHeijne, KyteDoolittle, MoonFleming, WimleyWhite and ZhaoLondon).

**Full Changelog**: https://github.com/LBC-LNBio/pyKVFinder/compare/v0.3.1...v0.3.2