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Add constava v1.0.0
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agdiaz authored Jul 9, 2024
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{% set name = "constava" %}
{% set version = "1.0.0" %}

package:
name: {{ name|lower }}
version: {{ version }}

source:
url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/constava-{{ version }}.tar.gz
sha256: 25b3c6f1cacdb19e3352192ff3a0318782fcf071cee8a863bd806beb23a8ab74

build:
entry_points:
- constava = constava.__main__:main
noarch: python
script: {{ PYTHON }} -m pip install . -vv
number: 0

requirements:
host:
- python >=3.8
- pip
run:
- python >=3.8
- mdanalysis
- numpy
- pandas
- scikit-learn

test:
imports:
- constava
commands:
- constava --help

about:
home: https://bio2byte.be
summary: This software is used to calculate conformational states probability & conformational state variability from a protein structure ensemble.
description: |
ConStaVa is a tool for the probabilistic interpretation of large conformational ensembles (e.g. from MD simulations or for intrinsically disordered proteins).
Through analysis of phi/psi angle distributions, it detects six conformational states and calculates the associated 'conformational state variability'.
It so moves away from traditional fixed secondary structure interpretation of models to a more ensemble-oriented interpretation that is useful for dynamic regions of proteins.
Contact (via email): [email protected]
license: GPLv3
license_file: LICENSE
dev_url: https://bitbucket.org/bio2byte/rrmscorer/
doc_url: https://pypi.org/project/constava/
doc_source_url: https://bitbucket.org/bio2byte/rrmscorer/src/master/readme.md

extra:
author: Wim Vranken ([email protected]), Jose Gavalda-Garcia ([email protected]), David Bickel ([email protected]), Joel Roca-Martinez ([email protected]), Daniele Raimondi ([email protected]), Gabriele Orlando ([email protected])
recipe-maintainers:
- Adrián Díaz <[email protected]> (@agdiaz)
- David Bickel <[email protected]> (@aethertier)
- Jose Gavaldá-García <[email protected]> (@GavaldaGarcia)
maintainers:
- David Bickel <[email protected]> (@aethertier)
- Jose Gavaldá-García <[email protected]> (@GavaldaGarcia)
identifiers:
- doi:10.1101/2023.07.24.550386 # bioRxiv preprint

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