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@@ -10,11 +10,13 @@ source: | |
sha256: 25b3c6f1cacdb19e3352192ff3a0318782fcf071cee8a863bd806beb23a8ab74 | ||
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build: | ||
number: 0 | ||
entry_points: | ||
- constava = constava.__main__:main | ||
noarch: python | ||
script: {{ PYTHON }} -m pip install . -vv | ||
number: 0 | ||
script: "{{ PYTHON }} -m pip install . --ignore-installed --no-deps -vv" | ||
run_exports: | ||
- {{ pin_subpackage('constava', max_pin="x") }} | ||
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requirements: | ||
host: | ||
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@@ -30,25 +32,29 @@ requirements: | |
test: | ||
imports: | ||
- constava | ||
- constava.Constava | ||
commands: | ||
- constava --help | ||
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about: | ||
home: https://bio2byte.be | ||
summary: This software is used to calculate conformational states probability & conformational state variability from a protein structure ensemble. | ||
summary: Calculate conformational states probability and 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] | ||
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/ | ||
dev_url: https://github.com/bio2byte/constava | ||
doc_url: https://pypi.org/project/constava/ | ||
doc_source_url: https://bitbucket.org/bio2byte/rrmscorer/src/master/readme.md | ||
doc_source_url: https://github.com/Bio2Byte/constava/blob/main/README.md | ||
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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]) | ||
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) | ||
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